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)anilino)benzonitrile

C34H25N3 — CID 70885552

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)anilino)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)anilino)benzonitrile (PubChem CID 70885552) has the molecular formula C34H25N3 and a molecular weight of 475.60 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)anilino)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)anilino)benzonitrile
• PubChem CID: 70885552
• Molecular Formula: C34H25N3
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.20
• 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)anilino)benzonitrile
• SMILES: CC1(C)c2ccccc2-n2c3ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3cccc1c32
• InChI: InChI=1S/C34H25N3/c1-34(2)29-12-6-7-14-32(29)37-31-20-19-26(21-28(31)27-11-8-13-30(34)33(27)37)36(24-9-4-3-5-10-24)25-17-15-23(22-35)16-18-25/h3-21H,1-2H3
• InChIKey: ZAQSDVCAWRWZFS-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	8.76
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)anilino)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)anilino)benzonitrile (CID 70885552) 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)anilino)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)anilino)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)anilino)benzonitrile is CC1(C)c2ccccc2-n2c3ccc(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3cccc1c32.

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)anilino)benzonitrile?

The InChIKey is ZAQSDVCAWRWZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3/c1-34(2)29-12-6-7-14-32(29)37-31-20-19-26(21-28(31)27-11-8-13-30(34)33(27)37)36(24-9-4-3-5-10-24)25-17-15-23(22-35)16-18-25/h3-21H,1-2H3.

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)anilino)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)anilino)benzonitrile has a molecular weight of 475.60 g/mol, XLogP of 8.76, 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)anilino)benzonitrile is sourced from PubChem (CID 70885552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).