3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole

C63H42N6 — CID 166701858

About 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 166701858) has the molecular formula C63H42N6 and a molecular weight of 883.07 g/mol. Its IUPAC name is 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
• PubChem CID: 166701858
• Molecular Formula: C63H42N6
• Molecular Weight: 883.07 g/mol
• Exact Mass: 882.35
• IUPAC Name: 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)=CCC1
• InChI: InChI=1S/C63H42N6/c1-4-18-41(19-5-1)61-64-62(42-20-6-2-7-21-42)66-63(65-61)45-34-37-58(68-54-29-15-10-24-47(54)48-25-11-16-30-55(48)68)60(40-45)69-56-31-17-12-26-49(56)51-35-32-44(39-59(51)69)43-33-36-57-52(38-43)50-27-13-14-28-53(50)67(57)46-22-8-3-9-23-46/h1,3-6,8-40H,2,7H2
• InChIKey: DUXWBIBWMPAXLS-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.07
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole (CID 166701858) is 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)=CCC1.

What is the InChIKey of 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole?

The InChIKey is DUXWBIBWMPAXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N6/c1-4-18-41(19-5-1)61-64-62(42-20-6-2-7-21-42)66-63(65-61)45-34-37-58(68-54-29-15-10-24-47(54)48-25-11-16-30-55(48)68)60(40-45)69-56-31-17-12-26-49(56)51-35-32-44(39-59(51)69)43-33-36-57-52(38-43)50-27-13-14-28-53(50)67(57)46-22-8-3-9-23-46/h1,3-6,8-40H,2,7H2.

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

3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 883.07 g/mol, XLogP of 15.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 166701858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).