2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile

C46H22N6O — CID 155622937

About 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile

2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile (PubChem CID 155622937) has the molecular formula C46H22N6O and a molecular weight of 674.72 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile
• PubChem CID: 155622937
• Molecular Formula: C46H22N6O
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.19
• IUPAC Name: 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2cc(C#N)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C46H22N6O/c1-50-36-22-27(24-47)21-34(46(36)52-37-14-6-2-10-29(37)30-11-3-7-15-38(30)52)33-20-28(25-48)23-41(35(33)26-49)51-39-16-8-4-12-31(39)44-40(51)18-19-43-45(44)32-13-5-9-17-42(32)53-43/h2-23H
• InChIKey: GUNOACQNQGAGLE-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 98.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile?

The IUPAC name of 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile (CID 155622937) is 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cc(C#N)cc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c2C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile?

The InChIKey is GUNOACQNQGAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N6O/c1-50-36-22-27(24-47)21-34(46(36)52-37-14-6-2-10-29(37)30-11-3-7-15-38(30)52)33-20-28(25-48)23-41(35(33)26-49)51-39-16-8-4-12-31(39)44-40(51)18-19-43-45(44)32-13-5-9-17-42(32)53-43/h2-23H.

What are the key properties of 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile?

2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile has a molecular weight of 674.72 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-carbazol-9-yl-5-cyano-3-isocyanophenyl)-6-(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)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 155622937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).