2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile

C20H8ClN11 — CID 172603825

About 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile

2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile (PubChem CID 172603825) has the molecular formula C20H8ClN11 and a molecular weight of 437.81 g/mol. Its IUPAC name is 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile
• PubChem CID: 172603825
• Molecular Formula: C20H8ClN11
• Molecular Weight: 437.81 g/mol
• Exact Mass: 437.07
• IUPAC Name: 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1nc2n(n1)c1nc(Cl)nn1c1nc(-c3ccccc3C#N)nn12
• InChI: InChI=1S/C20H8ClN11/c21-17-26-20-31-18(24-15(28-31)13-7-3-1-5-11(13)9-22)30-19(32(20)29-17)25-16(27-30)14-8-4-2-6-12(14)10-23/h1-8H
• InChIKey: XWOXDMDXQFASJX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 138.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.81
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile?

The IUPAC name of 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile (CID 172603825) is 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile.

What is the SMILES notation for 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile?

The canonical SMILES for 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile is N#Cc1ccccc1-c1nc2n(n1)c1nc(Cl)nn1c1nc(-c3ccccc3C#N)nn12.

What is the InChIKey of 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile?

The InChIKey is XWOXDMDXQFASJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8ClN11/c21-17-26-20-31-18(24-15(28-31)13-7-3-1-5-11(13)9-22)30-19(32(20)29-17)25-16(27-30)14-8-4-2-6-12(14)10-23/h1-8H.

What are the key properties of 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile?

2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile has a molecular weight of 437.81 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-chloro-14-(2-cyanophenyl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaen-4-yl]benzonitrile is sourced from PubChem (CID 172603825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).