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

C58H46N16 — CID 134293116

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

3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile (PubChem CID 134293116) has the molecular formula C58H46N16 and a molecular weight of 967.12 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
• PubChem CID: 134293116
• Molecular Formula: C58H46N16
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.41
• IUPAC Name: 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
• SMILES: Cc1cc(-c2c(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)cc(C#N)cc2-n2c3cc(-c4nc(C)nc(C)n4)ccc3c3ccc(-c4nc(C)nc(C)n4)cc32)cc(C)n1
• InChI: InChI=1S/C58H46N16/c1-28-19-43(20-29(2)60-28)54-52(73-48-23-39(55-65-30(3)61-31(4)66-55)11-15-44(48)45-16-12-40(24-49(45)73)56-67-32(5)62-33(6)68-56)21-38(27-59)22-53(54)74-50-25-41(57-69-34(7)63-35(8)70-57)13-17-46(50)47-18-14-42(26-51(47)74)58-71-36(9)64-37(10)72-58/h11-26H,1-10H3
• InChIKey: QQEKFNWDTBJXQO-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 201.22 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile (CID 134293116) is 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile.

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

The canonical SMILES for 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile is Cc1cc(-c2c(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)cc(C#N)cc2-n2c3cc(-c4nc(C)nc(C)n4)ccc3c3ccc(-c4nc(C)nc(C)n4)cc32)cc(C)n1.

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

The InChIKey is QQEKFNWDTBJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N16/c1-28-19-43(20-29(2)60-28)54-52(73-48-23-39(55-65-30(3)61-31(4)66-55)11-15-44(48)45-16-12-40(24-49(45)73)56-67-32(5)62-33(6)68-56)21-38(27-59)22-53(54)74-50-25-41(57-69-34(7)63-35(8)70-57)13-17-46(50)47-18-14-42(26-51(47)74)58-71-36(9)64-37(10)72-58/h11-26H,1-10H3.

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

3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile has a molecular weight of 967.12 g/mol, XLogP of 11.31, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134293116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).