3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile

C44H26N4O — CID 163634087

About 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile

3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile (PubChem CID 163634087) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
• PubChem CID: 163634087
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
• SMILES: N#Cc1cc(-c2cccc(C#N)c2-n2c3c(c4ccccc42)C=CCC3)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1
• InChI: InChI=1S/C44H26N4O/c45-25-27-22-29(31-15-9-10-28(26-46)44(31)48-36-16-5-1-11-32(36)33-12-2-6-17-37(33)48)24-30(23-27)47-38-18-7-3-13-34(38)42-39(47)20-21-41-43(42)35-14-4-8-19-40(35)49-41/h1-5,7-16,18-24H,6,17H2
• InChIKey: HYPNZPPNFVPMAZ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile?

The IUPAC name of 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile (CID 163634087) is 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile.

What is the SMILES notation for 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile?

The canonical SMILES for 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile is N#Cc1cc(-c2cccc(C#N)c2-n2c3c(c4ccccc42)C=CCC3)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1.

What is the InChIKey of 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile?

The InChIKey is HYPNZPPNFVPMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c45-25-27-22-29(31-15-9-10-28(26-46)44(31)48-36-16-5-1-11-32(36)33-12-2-6-17-37(33)48)24-30(23-27)47-38-18-7-3-13-34(38)42-39(47)20-21-41-43(42)35-14-4-8-19-40(35)49-41/h1-5,7-16,18-24H,6,17H2.

What are the key properties of 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile?

3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile has a molecular weight of 626.72 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 163634087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).