2-carbazol-9-yl-4-[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]benzonitrile

C44H24N4O — CID 129299811

About 2-carbazol-9-yl-4-[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]benzonitrile

2-carbazol-9-yl-4-[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]benzonitrile (PubChem CID 129299811) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-[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]benzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-[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]benzonitrile
• PubChem CID: 129299811
• Molecular Formula: C44H24N4O
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-carbazol-9-yl-4-[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]benzonitrile
• SMILES: N#Cc1cc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1
• InChI: InChI=1S/C44H24N4O/c45-25-27-21-30(28-17-18-29(26-46)40(24-28)48-36-13-5-1-9-32(36)33-10-2-6-14-37(33)48)23-31(22-27)47-38-15-7-3-11-34(38)43-39(47)19-20-42-44(43)35-12-4-8-16-41(35)49-42/h1-24H
• InChIKey: ACHAFIGEUWZWSH-UHFFFAOYSA-N
• XLogP: 11.19
• 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	624.70
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-[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]benzonitrile?

The IUPAC name of 2-carbazol-9-yl-4-[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]benzonitrile (CID 129299811) is 2-carbazol-9-yl-4-[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]benzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-4-[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]benzonitrile?

The canonical SMILES for 2-carbazol-9-yl-4-[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]benzonitrile is N#Cc1cc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1.

What is the InChIKey of 2-carbazol-9-yl-4-[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]benzonitrile?

The InChIKey is ACHAFIGEUWZWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c45-25-27-21-30(28-17-18-29(26-46)40(24-28)48-36-13-5-1-9-32(36)33-10-2-6-14-37(33)48)23-31(22-27)47-38-15-7-3-11-34(38)43-39(47)19-20-42-44(43)35-12-4-8-16-41(35)49-42/h1-24H.

What are the key properties of 2-carbazol-9-yl-4-[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]benzonitrile?

2-carbazol-9-yl-4-[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]benzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-[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]benzonitrile is sourced from PubChem (CID 129299811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).