6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile

C72H31N13 — CID 139538765

About 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile

6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile (PubChem CID 139538765) has the molecular formula C72H31N13 and a molecular weight of 1078.13 g/mol. Its IUPAC name is 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile
• PubChem CID: 139538765
• Molecular Formula: C72H31N13
• Molecular Weight: 1078.13 g/mol
• Exact Mass: 1077.28
• IUPAC Name: 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile
• SMILES: N#CC1=CC(c2c(-n3c4cc(-c5ccc(C#N)cc5C#N)ccc4c4ccc(-c5ccc(C#N)cc5C#N)cc43)cc(C#N)cc2-n2c3cc(-c4ccc(C#N)cc4C#N)ccc3c3ccc(-c4ccc(C#N)cc4C#N)cc32)=CC(C#N)C=C1
• InChI: InChI=1S/C72H31N13/c73-31-42-1-2-43(32-74)20-53(19-42)72-70(84-66-27-49(58-11-3-44(33-75)21-54(58)38-80)7-15-62(66)63-16-8-50(28-67(63)84)59-12-4-45(34-76)22-55(59)39-81)25-48(37-79)26-71(72)85-68-29-51(60-13-5-46(35-77)23-56(60)40-82)9-17-64(68)65-18-10-52(30-69(65)85)61-14-6-47(36-78)24-57(61)41-83/h1-30,42H
• InChIKey: FQJHMOOUTGGDMN-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 271.55 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.13
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile?

The IUPAC name of 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile (CID 139538765) is 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile.

What is the SMILES notation for 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile?

The canonical SMILES for 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile is N#CC1=CC(c2c(-n3c4cc(-c5ccc(C#N)cc5C#N)ccc4c4ccc(-c5ccc(C#N)cc5C#N)cc43)cc(C#N)cc2-n2c3cc(-c4ccc(C#N)cc4C#N)ccc3c3ccc(-c4ccc(C#N)cc4C#N)cc32)=CC(C#N)C=C1.

What is the InChIKey of 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile?

The InChIKey is FQJHMOOUTGGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H31N13/c73-31-42-1-2-43(32-74)20-53(19-42)72-70(84-66-27-49(58-11-3-44(33-75)21-54(58)38-80)7-15-62(66)63-16-8-50(28-67(63)84)59-12-4-45(34-76)22-55(59)39-81)25-48(37-79)26-71(72)85-68-29-51(60-13-5-46(35-77)23-56(60)40-82)9-17-64(68)65-18-10-52(30-69(65)85)61-14-6-47(36-78)24-57(61)41-83/h1-30,42H.

What are the key properties of 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile?

6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile has a molecular weight of 1078.13 g/mol, XLogP of 14.94, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-bis[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]cyclohepta-2,4,6-triene-1,4-dicarbonitrile is sourced from PubChem (CID 139538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).