4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile

C60H39N5 — CID 146562081

About 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 146562081) has the molecular formula C60H39N5 and a molecular weight of 830.01 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
• PubChem CID: 146562081
• Molecular Formula: C60H39N5
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.32
• IUPAC Name: 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
• SMILES: Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4c5c(ccc43)C(C)(C)c3ccccc3-5)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C60H39N5/c1-36-28-30-37(31-29-36)54-58(63-48-23-11-5-16-38(48)39-17-6-12-24-49(39)63)44(34-61)57(45(35-62)59(54)64-50-25-13-7-18-40(50)41-19-8-14-26-51(41)64)65-52-27-15-9-21-43(52)56-53(65)33-32-47-55(56)42-20-4-10-22-46(42)60(47,2)3/h4-33H,1-3H3
• InChIKey: OUMODHHYYWNTTG-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 62.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile?

The IUPAC name of 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile (CID 146562081) is 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile is Cc1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4c5c(ccc43)C(C)(C)c3ccccc3-5)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile?

The InChIKey is OUMODHHYYWNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5/c1-36-28-30-37(31-29-36)54-58(63-48-23-11-5-16-38(48)39-17-6-12-24-49(39)63)44(34-61)57(45(35-62)59(54)64-50-25-13-7-18-40(50)41-19-8-14-26-51(41)64)65-52-27-15-9-21-43(52)56-53(65)33-32-47-55(56)42-20-4-10-22-46(42)60(47,2)3/h4-33H,1-3H3.

What are the key properties of 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile?

4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 830.01 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).