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Chemical ID: 7191463
Chemical ID:
7191463
Name [?]:
3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]-4-methyl-pyrazole
SMILES [?]:
Cc1ccc(c(c1)Cn2c(c(c(n2)c3ccc(c(c3)C)C)C)c4ccc(c(c4)C)C)C
InChi [?]:
InChI=1/C29H32N2/c1-18-8-9-21(4)27(14-18)17-31-29(26-13-11-20(3)23(6)16-26)24(7)28(30-31)25-12-10-19(2)22(5)15-25/h8-16H,17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,21,30,31,20,29,22,3,4,16,25,15,24,7,19,28,8,2,17,26,5,18,27,11,14,23,6,12,10,13,9/rA:31nCCCCCCCCNCCCNCCCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s18;s17;s11;s10;s23;d24;s25;d26;d23s27;s27;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2 |
All Atoms: | 63 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9562 |
Area: | 643.43 |
Solvation: | -2.12956 |
Coulombic: | -8.98846 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 408.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 8.88 |
LogP (Chemaxon): | 8.9 |
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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