10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile

C48H38N4 — CID 165164380

About 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile

10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile (PubChem CID 165164380) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile.

Molecular Properties

• Compound Name: 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile
• PubChem CID: 165164380
• Molecular Formula: C48H38N4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile
• SMILES: Cc1cc(-c2cccc(-n3c4ccccc4c4c(C#N)c5c6ccccc6n(-c6cccc(C(C)(C)C)c6)c5nc43)c2)c(C)cc1-c1ccccc1
• InChI: InChI=1S/C48H38N4/c1-30-26-40(31(2)25-39(30)32-15-7-6-8-16-32)33-17-13-19-35(27-33)51-42-23-11-9-21-37(42)44-41(29-49)45-38-22-10-12-24-43(38)52(47(45)50-46(44)51)36-20-14-18-34(28-36)48(3,4)5/h6-28H,1-5H3
• InChIKey: HJVFFTVTYHUBAG-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile?

The IUPAC name of 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile (CID 165164380) is 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile.

What is the SMILES notation for 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile?

The canonical SMILES for 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile is Cc1cc(-c2cccc(-n3c4ccccc4c4c(C#N)c5c6ccccc6n(-c6cccc(C(C)(C)C)c6)c5nc43)c2)c(C)cc1-c1ccccc1.

What is the InChIKey of 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile?

The InChIKey is HJVFFTVTYHUBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c1-30-26-40(31(2)25-39(30)32-15-7-6-8-16-32)33-17-13-19-35(27-33)51-42-23-11-9-21-37(42)44-41(29-49)45-38-22-10-12-24-43(38)52(47(45)50-46(44)51)36-20-14-18-34(28-36)48(3,4)5/h6-28H,1-5H3.

What are the key properties of 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile?

10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile has a molecular weight of 670.86 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-tert-butylphenyl)-14-[3-(2,5-dimethyl-4-phenylphenyl)phenyl]-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene-2-carbonitrile is sourced from PubChem (CID 165164380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).