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

C57H45N17 — CID 155217681

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

2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 155217681) has the molecular formula C57H45N17 and a molecular weight of 968.11 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• PubChem CID: 155217681
• Molecular Formula: C57H45N17
• Molecular Weight: 968.11 g/mol
• Exact Mass: 967.40
• IUPAC Name: 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
• SMILES: Cc1cc(C)nc(-c2cc(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c(C#N)c(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c2)n1
• InChI: InChI=1S/C57H45N17/c1-27-19-28(2)60-57(59-27)41-24-51(73-47-20-37(53-65-29(3)61-30(4)66-53)11-15-42(47)43-16-12-38(21-48(43)73)54-67-31(5)62-32(6)68-54)46(26-58)52(25-41)74-49-22-39(55-69-33(7)63-34(8)70-55)13-17-44(49)45-18-14-40(23-50(45)74)56-71-35(9)64-36(10)72-56/h11-25H,1-10H3
• InChIKey: LVAGVNYIBRGINZ-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 214.11 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.11
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 155217681) is 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

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

The canonical SMILES for 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is Cc1cc(C)nc(-c2cc(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c(C#N)c(-n3c4cc(-c5nc(C)nc(C)n5)ccc4c4ccc(-c5nc(C)nc(C)n5)cc43)c2)n1.

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

The InChIKey is LVAGVNYIBRGINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N17/c1-27-19-28(2)60-57(59-27)41-24-51(73-47-20-37(53-65-29(3)61-30(4)66-53)11-15-42(47)43-16-12-38(21-48(43)73)54-67-31(5)62-32(6)68-54)46(26-58)52(25-41)74-49-22-39(55-69-33(7)63-34(8)70-55)13-17-44(49)45-18-14-40(23-50(45)74)56-71-35(9)64-36(10)72-56/h11-25H,1-10H3.

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

2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 968.11 g/mol, XLogP of 10.70, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).