7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C29H25ClN4S — CID 15084148

IUPAC7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C29H25ClN4S/c1-19-32-33-27-18-31-28(24-9-5-6-10-26(24)30)25-17-23(35-29(25)34(19)27)16-13-20-11-14-22(15-12-20)21-7-3-2-4-8-21/h5-6,9-12,14-15,17,21H,2-4,7-8,18H2,1H3
InChIKeyWEIAFDKDBGHIJU-UHFFFAOYSA-N
MW497.07 g/mol
LogP7.09
Rot. Bonds2

About 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 15084148) has the molecular formula C29H25ClN4S and a molecular weight of 497.07 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID15084148
Molecular FormulaC29H25ClN4S
Molecular Weight497.07 g/mol
Exact Mass496.15
IUPAC Name7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#Cc3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C29H25ClN4S/c1-19-32-33-27-18-31-28(24-9-5-6-10-26(24)30)25-17-23(35-29(25)34(19)27)16-13-20-11-14-22(15-12-20)21-7-3-2-4-8-21/h5-6,9-12,14-15,17,21H,2-4,7-8,18H2,1H3
InChIKeyWEIAFDKDBGHIJU-UHFFFAOYSA-N
XLogP7.09
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.07
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 15084148) is 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#Cc3ccc(C4CCCCC4)cc3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is WEIAFDKDBGHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4S/c1-19-32-33-27-18-31-28(24-9-5-6-10-26(24)30)25-17-23(35-29(25)34(19)27)16-13-20-11-14-22(15-12-20)21-7-3-2-4-8-21/h5-6,9-12,14-15,17,21H,2-4,7-8,18H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 497.07 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-[2-(4-cyclohexylphenyl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 15084148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).