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Chemical ID: 4261555
Chemical ID:
4261555
Name [?]:
1-bis(2-isopropylphenoxy)phosphoryloxy-2-isopropyl-benzene
SMILES [?]:
CC(C)c1ccccc1OP(=O)(Oc2ccccc2C(C)C)Oc3ccccc3C(C)C
InChi [?]:
InChI=1/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,21,22,31,32,6,17,27,7,16,26,5,18,28,8,15,25,2,20,30,4,19,29,9,14,24,12,10,13,23,11/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)(29,30,31)/rA:32nCCCCCCCCCOPOOCCCCCCCCCOCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s11;s23;s24;d25;s26;d27;d24s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33O4P |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4483 |
Area: | 641.644 |
Solvation: | -1.59283 |
Coulombic: | -45.6217 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.522 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.64 |
LogP (Chemaxon): | 8.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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