3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile

C43H26N2O — CID 138612462

About 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile

3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile (PubChem CID 138612462) has the molecular formula C43H26N2O and a molecular weight of 586.69 g/mol. Its IUPAC name is 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile
• PubChem CID: 138612462
• Molecular Formula: C43H26N2O
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.20
• IUPAC Name: 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile
• SMILES: N#Cc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)c1
• InChI: InChI=1S/C43H26N2O/c44-27-28-22-35(31-18-16-30(17-19-31)29-8-2-1-3-9-29)25-36(23-28)33-11-6-10-32(24-33)34-20-21-39-38(26-34)37-12-7-15-42-43(37)45(39)40-13-4-5-14-41(40)46-42/h1-26H
• InChIKey: IKYUQRFBEQIGBC-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 37.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile?

The IUPAC name of 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile (CID 138612462) is 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile.

What is the SMILES notation for 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile?

The canonical SMILES for 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile is N#Cc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3O5)c2)c1.

What is the InChIKey of 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile?

The InChIKey is IKYUQRFBEQIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O/c44-27-28-22-35(31-18-16-30(17-19-31)29-8-2-1-3-9-29)25-36(23-28)33-11-6-10-32(24-33)34-20-21-39-38(26-34)37-12-7-15-42-43(37)45(39)40-13-4-5-14-41(40)46-42/h1-26H.

What are the key properties of 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile?

3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile has a molecular weight of 586.69 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(13-oxa-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)phenyl]-5-(4-phenylphenyl)benzonitrile is sourced from PubChem (CID 138612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).