3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile

C37H20N4O — CID 167012503

About 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile

3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile (PubChem CID 167012503) has the molecular formula C37H20N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile
• PubChem CID: 167012503
• Molecular Formula: C37H20N4O
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile
• SMILES: N#Cc1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C37H20N4O/c38-20-25-18-24(29-19-26(22-40-30(29)21-39)23-8-2-1-3-9-23)14-15-31(25)41-32-12-6-4-10-27(32)36-33(41)16-17-35-37(36)28-11-5-7-13-34(28)42-35/h1-19,22H
• InChIKey: CVVKUNGRKXIBTH-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 78.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile?

The IUPAC name of 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile (CID 167012503) is 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile.

What is the SMILES notation for 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile?

The canonical SMILES for 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile is N#Cc1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile?

The InChIKey is CVVKUNGRKXIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4O/c38-20-25-18-24(29-19-26(22-40-30(29)21-39)23-8-2-1-3-9-23)14-15-31(25)41-32-12-6-4-10-27(32)36-33(41)16-17-35-37(36)28-11-5-7-13-34(28)42-35/h1-19,22H.

What are the key properties of 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile?

3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile has a molecular weight of 536.59 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile is sourced from PubChem (CID 167012503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).