3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

C76H52N6 — CID 139495884

About 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile

3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 139495884) has the molecular formula C76H52N6 and a molecular weight of 1049.29 g/mol. Its IUPAC name is 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• PubChem CID: 139495884
• Molecular Formula: C76H52N6
• Molecular Weight: 1049.29 g/mol
• Exact Mass: 1048.43
• IUPAC Name: 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cccc(C#N)c2)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C
• InChI: InChI=1S/C76H52N6/c1-75(2)60-30-15-11-26-52(60)54-36-40-66-68(70(54)75)56-28-13-17-32-62(56)81(66)64-38-34-50(49-25-19-20-46(42-49)45-77)43-58(64)59-44-51(74-79-72(47-21-7-5-8-22-47)78-73(80-74)48-23-9-6-10-24-48)35-39-65(59)82-63-33-18-14-29-57(63)69-67(82)41-37-55-53-27-12-16-31-61(53)76(3,4)71(55)69/h5-44H,1-4H3
• InChIKey: SQXSSNBLNVAIER-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.29
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The IUPAC name of 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile (CID 139495884) is 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1ccc(-c2cccc(C#N)c2)cc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)-c1ccccc1C3(C)C.

What is the InChIKey of 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

The InChIKey is SQXSSNBLNVAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N6/c1-75(2)60-30-15-11-26-52(60)54-36-40-66-68(70(54)75)56-28-13-17-32-62(56)81(66)64-38-34-50(49-25-19-20-46(42-49)45-77)43-58(64)59-44-51(74-79-72(47-21-7-5-8-22-47)78-73(80-74)48-23-9-6-10-24-48)35-39-65(59)82-63-33-18-14-29-57(63)69-67(82)41-37-55-53-27-12-16-31-61(53)76(3,4)71(55)69/h5-44H,1-4H3.

What are the key properties of 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile?

3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 1049.29 g/mol, XLogP of 18.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 139495884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).