2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile

C72H44N10 — CID 155216461

About 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile

2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile (PubChem CID 155216461) has the molecular formula C72H44N10 and a molecular weight of 1049.21 g/mol. Its IUPAC name is 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
• PubChem CID: 155216461
• Molecular Formula: C72H44N10
• Molecular Weight: 1049.21 g/mol
• Exact Mass: 1048.38
• IUPAC Name: 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
• SMILES: N#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cccc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C72H44N10/c73-45-53-43-66(82-62-36-19-17-32-55(62)57-42-52(38-40-64(57)82)72-79-69(49-27-12-4-13-28-49)76-70(80-72)50-29-14-5-15-30-50)58(60-34-20-33-59(74-60)46-21-6-1-7-22-46)44-65(53)81-61-35-18-16-31-54(61)56-41-51(37-39-63(56)81)71-77-67(47-23-8-2-9-24-47)75-68(78-71)48-25-10-3-11-26-48/h1-44H
• InChIKey: IMNQSQSPJOOTNE-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 123.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.21
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile?

The IUPAC name of 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile (CID 155216461) is 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile.

What is the SMILES notation for 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile?

The canonical SMILES for 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cccc(-c3ccccc3)n2)cc1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.

What is the InChIKey of 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile?

The InChIKey is IMNQSQSPJOOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N10/c73-45-53-43-66(82-62-36-19-17-32-55(62)57-42-52(38-40-64(57)82)72-79-69(49-27-12-4-13-28-49)76-70(80-72)50-29-14-5-15-30-50)58(60-34-20-33-59(74-60)46-21-6-1-7-22-46)44-65(53)81-61-35-18-16-31-54(61)56-41-51(37-39-63(56)81)71-77-67(47-23-8-2-9-24-47)75-68(78-71)48-25-10-3-11-26-48/h1-44H.

What are the key properties of 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile?

2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile has a molecular weight of 1049.21 g/mol, XLogP of 16.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 155216461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).