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

C64H34N8 — CID 142452279

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

3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 142452279) has the molecular formula C64H34N8 and a molecular weight of 915.03 g/mol. Its IUPAC name is 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• PubChem CID: 142452279
• Molecular Formula: C64H34N8
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.29
• IUPAC Name: 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)ncc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)cc1
• InChI: InChI=1S/C64H34N8/c65-34-40-13-15-45(16-14-40)54-33-64(72-61-23-19-52(48-11-3-7-43(27-48)37-68)31-57(61)58-32-53(20-24-62(58)72)49-12-4-8-44(28-49)38-69)70-39-63(54)71-59-21-17-50(46-9-1-5-41(25-46)35-66)29-55(59)56-30-51(18-22-60(56)71)47-10-2-6-42(26-47)36-67/h1-33,39H
• InChIKey: JPMPDUIGKIMMGP-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 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile?

The IUPAC name of 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile (CID 142452279) is 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)ncc2-n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C#N)c4)ccc32)cc1.

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

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

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

3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-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 3-[9-[5-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-2-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 142452279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).