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Chemical ID: 5767674

CC(C)Oc1ccc(cc1OC)c2nc3c(s2)nc(s3)c4ccc(c(c4)OC)OC(C)C

Chemical ID:

5767674

Name [?]:

3,7-bis(4-isopropoxy-3-methoxy-phenyl)-2,6-dithia-4,8-diazabicyclo[3.3.0]octa-3,7,9-triene

SMILES [?]:

CC(C)Oc1ccc(cc1OC)c2nc3c(s2)nc(s3)c4ccc(c(c4)OC)OC(C)C

InChi [?]:

InChI=1/C24H26N2O4S2/c1-13(2)29-17-9-7-15(11-19(17)27-5)21-25-23-24(31-21)26-22(32-23)16-8-10-18(30-14(3)4)20(12-16)28-6/h7-14H,1-6H3

InChi Info:

AuxInfo=1/0/N:1,3,31,32,12,28,7,22,6,23,9,26,2,30,8,21,5,24,10,25,13,19,15,16,14,18,11,27,4,29,17,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:32nCCCOCCCCCCOCCNCCSNCSCCCCCCOCOCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;d13;s14;d15;s13s16;s16;d18;s15s19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₂O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3025
Area:	712.169
Solvation:	-7.50175
Coulombic:	-42.2082

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.606
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.78
LogP (Chemaxon):	6.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value