4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

C61H42N12 — CID 138555821

About 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile

4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 138555821) has the molecular formula C61H42N12 and a molecular weight of 943.09 g/mol. Its IUPAC name is 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• PubChem CID: 138555821
• Molecular Formula: C61H42N12
• Molecular Weight: 943.09 g/mol
• Exact Mass: 942.37
• IUPAC Name: 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)n1
• InChI: InChI=1S/C61H42N12/c1-36-63-37(2)66-59(65-36)45-25-27-47-48-28-26-46(60-67-38(3)64-39(4)68-60)32-56(48)73(55(47)31-45)57-49(54-34-53(43-21-13-7-14-22-43)69-58(72-54)44-23-15-8-16-24-44)29-40(35-62)30-50(57)61-70-51(41-17-9-5-10-18-41)33-52(71-61)42-19-11-6-12-20-42/h5-34H,1-4H3
• InChIKey: NGAYXXXYNTZYJD-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 157.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.09
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The IUPAC name of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 138555821) is 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

What is the SMILES notation for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The canonical SMILES for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is Cc1nc(C)nc(-c2ccc3c4ccc(-c5nc(C)nc(C)n5)cc4n(-c4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc(C#N)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)n1.

What is the InChIKey of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

The InChIKey is NGAYXXXYNTZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N12/c1-36-63-37(2)66-59(65-36)45-25-27-47-48-28-26-46(60-67-38(3)64-39(4)68-60)32-56(48)73(55(47)31-45)57-49(54-34-53(43-21-13-7-14-22-43)69-58(72-54)44-23-15-8-16-24-44)29-40(35-62)30-50(57)61-70-51(41-17-9-5-10-18-41)33-52(71-61)42-19-11-6-12-20-42/h5-34H,1-4H3.

What are the key properties of 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile?

4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 943.09 g/mol, XLogP of 13.18, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 138555821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).