5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile

C₅₀H₂₉N₅ — CID 154958782

About 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile

5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 154958782) has the molecular formula C₅₀H₂₉N₅ and a molecular weight of 699.82 g/mol. Its IUPAC name is 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 154958782
• Molecular Formula: C₅₀H₂₉N₅
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.24
• IUPAC Name: 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1c(-n3c4ccccc4c4ccccc43)cccc1n2-c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)cc1
• InChI: InChI=1S/C50H29N5/c51-30-32-20-27-46-41(28-32)50-47(18-9-19-48(50)54-42-14-5-1-10-37(42)38-11-2-6-15-43(38)54)53(46)36-25-23-33(24-26-36)34-21-22-35(31-52)49(29-34)55-44-16-7-3-12-39(44)40-13-4-8-17-45(40)55/h1-29H
• InChIKey: PETSOADLVVEPJD-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 62.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile (CID 154958782) is 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1c(-n3c4ccccc4c4ccccc43)cccc1n2-c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2)cc1.

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

The InChIKey is PETSOADLVVEPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-32-20-27-46-41(28-32)50-47(18-9-19-48(50)54-42-14-5-1-10-37(42)38-11-2-6-15-43(38)54)53(46)36-25-23-33(24-26-36)34-21-22-35(31-52)49(29-34)55-44-16-7-3-12-39(44)40-13-4-8-17-45(40)55/h1-29H.

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

5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 699.82 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carbazol-9-yl-9-[4-(3-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 154958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154958782 — identifiers, structure, computed properties (public domain)

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