3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole

C54H41N5 — CID 129022113

About 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole

3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole (PubChem CID 129022113) has the molecular formula C54H41N5 and a molecular weight of 759.96 g/mol. Its IUPAC name is 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
• PubChem CID: 129022113
• Molecular Formula: C54H41N5
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.34
• IUPAC Name: 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
• SMILES: CC1=CCC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1c1cccc2c1c1cc(-n3c4ccc(C)cc4c4cc(C)ccc43)ccc1n2-c1ccccc1
• InChI: InChI=1S/C54H41N5/c1-34-22-27-47-44(30-34)45-31-35(2)23-28-48(45)59(47)41-26-29-49-46(33-41)51-42(20-13-21-50(51)58(49)40-18-11-6-12-19-40)43-32-39(25-24-36(43)3)54-56-52(37-14-7-4-8-15-37)55-53(57-54)38-16-9-5-10-17-38/h4-24,26-33,39H,25H2,1-3H3
• InChIKey: VUZHLSJAZIEHPI-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?

The IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole (CID 129022113) is 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?

The canonical SMILES for 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole is CC1=CCC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1c1cccc2c1c1cc(-n3c4ccc(C)cc4c4cc(C)ccc43)ccc1n2-c1ccccc1.

What is the InChIKey of 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?

The InChIKey is VUZHLSJAZIEHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N5/c1-34-22-27-47-44(30-34)45-31-35(2)23-28-48(45)59(47)41-26-29-49-46(33-41)51-42(20-13-21-50(51)58(49)40-18-11-6-12-19-40)43-32-39(25-24-36(43)3)54-56-52(37-14-7-4-8-15-37)55-53(57-54)38-16-9-5-10-17-38/h4-24,26-33,39H,25H2,1-3H3.

What are the key properties of 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?

3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole has a molecular weight of 759.96 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,6-dimethylcarbazol-9-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 129022113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).