2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

C64H34N8 — CID 142452327

About 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile

2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 142452327) has the molecular formula C64H34N8 and a molecular weight of 915.03 g/mol. Its IUPAC name is 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 142452327
• Molecular Formula: C64H34N8
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.29
• IUPAC Name: 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccccc2C#N)c(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)cn1
• InChI: InChI=1S/C64H34N8/c65-34-44-11-1-6-16-49(44)40-21-25-59-54(29-40)55-30-41(50-17-7-2-12-45(50)35-66)22-26-60(55)71(59)63-39-70-64(33-58(63)53-20-10-5-15-48(53)38-69)72-61-27-23-42(51-18-8-3-13-46(51)36-67)31-56(61)57-32-43(24-28-62(57)72)52-19-9-4-14-47(52)37-68/h1-33,39H
• InChIKey: KLFVLOKHIAXKAJ-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 141.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile (CID 142452327) is 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccccc2C#N)c(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)cn1.

What is the InChIKey of 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

The InChIKey is KLFVLOKHIAXKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34N8/c65-34-44-11-1-6-16-49(44)40-21-25-59-54(29-40)55-30-41(50-17-7-2-12-45(50)35-66)22-26-60(55)71(59)63-39-70-64(33-58(63)53-20-10-5-15-48(53)38-69)72-61-27-23-42(51-18-8-3-13-46(51)36-67)31-56(61)57-32-43(24-28-62(57)72)52-19-9-4-14-47(52)37-68/h1-33,39H.

What are the key properties of 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile?

2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 915.03 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[5-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-(2-cyanophenyl)-2-pyridinyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 142452327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).