4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile

C32H22N2 — CID 134509960

About 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile

4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile (PubChem CID 134509960) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile
• PubChem CID: 134509960
• Molecular Formula: C32H22N2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.18
• IUPAC Name: 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccccc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C32H22N2/c1-32(2)25-11-5-3-9-23(25)31-29-21(8-7-12-26(29)32)18-28-30(31)24-10-4-6-13-27(24)34(28)22-16-14-20(19-33)15-17-22/h3-18H,1-2H3
• InChIKey: HXWLHPXIXUNFFX-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile?

The IUPAC name of 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile (CID 134509960) is 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile.

What is the SMILES notation for 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile?

The canonical SMILES for 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccccc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile?

The InChIKey is HXWLHPXIXUNFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2/c1-32(2)25-11-5-3-9-23(25)31-29-21(8-7-12-26(29)32)18-28-30(31)24-10-4-6-13-27(24)34(28)22-16-14-20(19-33)15-17-22/h3-18H,1-2H3.

What are the key properties of 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile?

4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile has a molecular weight of 434.54 g/mol, XLogP of 8.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile is sourced from PubChem (CID 134509960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).