9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile

C₅₁H₂₈N₆ — CID 154959007

About 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile

9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile (PubChem CID 154959007) has the molecular formula C₅₁H₂₈N₆ and a molecular weight of 724.83 g/mol. Its IUPAC name is 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 154959007
• Molecular Formula: C₅₁H₂₈N₆
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.24
• IUPAC Name: 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
• SMILES: N#Cc1cc(-c2ccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)cccc43)cc2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C51H28N6/c52-29-32-16-22-47-42(26-32)43-27-33(30-53)17-23-48(43)56(47)38-25-34(31-54)24-36(28-38)35-18-20-37(21-19-35)55-46-13-6-3-10-41(46)51-49(55)14-7-15-50(51)57-44-11-4-1-8-39(44)40-9-2-5-12-45(40)57/h1-28H
• InChIKey: FIQORNYPNWIISO-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 86.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile (CID 154959007) is 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)cccc43)cc2)cc(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

The InChIKey is FIQORNYPNWIISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N6/c52-29-32-16-22-47-42(26-32)43-27-33(30-53)17-23-48(43)56(47)38-25-34(31-54)24-36(28-38)35-18-20-37(21-19-35)55-46-13-6-3-10-41(46)51-49(55)14-7-15-50(51)57-44-11-4-1-8-39(44)40-9-2-5-12-45(40)57/h1-28H.

What are the key properties of 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile?

9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 724.83 g/mol, XLogP of 12.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 154959007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154959007 — identifiers, structure, computed properties (public domain)

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