4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile

C35H27N3 — CID 70885418

About 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile

4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile (PubChem CID 70885418) has the molecular formula C35H27N3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile
• PubChem CID: 70885418
• Molecular Formula: C35H27N3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.22
• IUPAC Name: 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile
• SMILES: Cc1cccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c1
• InChI: InChI=1S/C35H27N3/c1-23-8-6-9-26(20-23)37(25-16-14-24(22-36)15-17-25)27-18-19-32-29(21-27)28-10-7-12-31-34(28)38(32)33-13-5-4-11-30(33)35(31,2)3/h4-21H,1-3H3
• InChIKey: SHKSJDQDFPYZGJ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile?

The IUPAC name of 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile (CID 70885418) is 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile.

What is the SMILES notation for 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile?

The canonical SMILES for 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile is Cc1cccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)c1.

What is the InChIKey of 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile?

The InChIKey is SHKSJDQDFPYZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3/c1-23-8-6-9-26(20-23)37(25-16-14-24(22-36)15-17-25)27-18-19-32-29(21-27)28-10-7-12-31-34(28)38(32)33-13-5-4-11-30(33)35(31,2)3/h4-21H,1-3H3.

What are the key properties of 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile?

4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile has a molecular weight of 489.62 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-3-methylanilino)benzonitrile is sourced from PubChem (CID 70885418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).