4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

C173H117N19 — CID 159287906

About 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile

4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (PubChem CID 159287906) has the molecular formula C173H117N19 and a molecular weight of 2461.97 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 159287906
• Molecular Formula: C173H117N19
• Molecular Weight: 2461.97 g/mol
• Exact Mass: 2459.97
• IUPAC Name: 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.[C-]#[N+]c1c(C)c(C#N)c(C)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C52H32N6.C45H29N5.C45H26N4.C31H30N4/c53-33-39-30-38(52-55-50(34-14-4-1-5-15-34)54-51(56-52)35-16-6-2-7-17-35)26-27-45(39)58-47-23-13-11-21-42(47)44-32-37(25-29-49(44)58)36-24-28-48-43(31-36)41-20-10-12-22-46(41)57(48)40-18-8-3-9-19-40;1-4-14-30(15-5-1)43-46-44(31-16-6-2-7-17-31)48-45(47-43)50-40-23-13-11-21-36(40)38-29-33(25-27-42(38)50)32-24-26-41-37(28-32)35-20-10-12-22-39(35)49(41)34-18-8-3-9-19-34;1-48-44-43(33-20-12-5-13-21-33)38(28-46)42(32-18-10-4-11-19-32)39(29-47)45(44)49-40-24-22-34(30-14-6-2-7-15-30)26-36(40)37-27-35(23-25-41(37)49)31-16-8-3-9-17-31;1-18-24(16-32)19(2)28(34-9)29(25(18)17-33)35-26-12-10-20(30(3,4)5)14-22(26)23-15-21(31(6,7)8)11-13-27(23)35/h1-32H;1-29H;2-27H;10-15H,1-8H3
• InChIKey: KZSZPQFEBQCRCJ-UHFFFAOYSA-N
• XLogP: 43.71
• TPSA: 234.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2461.97
LogP ≤ 5	43.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile (CID 159287906) is 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc21.[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-c2ccccc2)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.[C-]#[N+]c1c(C)c(C#N)c(C)c(C#N)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.

What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

The InChIKey is KZSZPQFEBQCRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6.C45H29N5.C45H26N4.C31H30N4/c53-33-39-30-38(52-55-50(34-14-4-1-5-15-34)54-51(56-52)35-16-6-2-7-17-35)26-27-45(39)58-47-23-13-11-21-42(47)44-32-37(25-29-49(44)58)36-24-28-48-43(31-36)41-20-10-12-22-46(41)57(48)40-18-8-3-9-19-40;1-4-14-30(15-5-1)43-46-44(31-16-6-2-7-17-31)48-45(47-43)50-40-23-13-11-21-36(40)38-29-33(25-27-42(38)50)32-24-26-41-37(28-32)35-20-10-12-22-39(35)49(41)34-18-8-3-9-19-34;1-48-44-43(33-20-12-5-13-21-33)38(28-46)42(32-18-10-4-11-19-32)39(29-47)45(44)49-40-24-22-34(30-14-6-2-7-15-30)26-36(40)37-27-35(23-25-41(37)49)31-16-8-3-9-17-31;1-18-24(16-32)19(2)28(34-9)29(25(18)17-33)35-26-12-10-20(30(3,4)5)14-22(26)23-15-21(31(6,7)8)11-13-27(23)35/h1-32H;1-29H;2-27H;10-15H,1-8H3.

What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile?

4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile has a molecular weight of 2461.97 g/mol, XLogP of 43.71, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyano-2,6-dimethylbenzene-1,3-dicarbonitrile;4-(3,6-diphenylcarbazol-9-yl)-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 159287906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).