2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole

C56H38N6 — CID 121306181

About 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole

2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole (PubChem CID 121306181) has the molecular formula C56H38N6 and a molecular weight of 794.96 g/mol. Its IUPAC name is 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
• PubChem CID: 121306181
• Molecular Formula: C56H38N6
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.32
• IUPAC Name: 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
• SMILES: C1=CCC(c2nc(-c3ccccc3)nc(-c3ccnc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)c5c4)c3)n2)C=C1
• InChI: InChI=1S/C56H38N6/c1-4-14-38(15-5-1)54-58-55(39-16-6-2-7-17-39)60-56(59-54)42-32-33-57-49(35-42)41-26-30-47-45-20-10-12-22-50(45)62(53(47)36-41)44-28-24-37(25-29-44)40-27-31-52-48(34-40)46-21-11-13-23-51(46)61(52)43-18-8-3-9-19-43/h1-16,18-36,39H,17H2
• InChIKey: CLOPXEJXMFBRFY-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole (CID 121306181) is 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole.

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

The canonical SMILES for 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole is C1=CCC(c2nc(-c3ccccc3)nc(-c3ccnc(-c4ccc5c6ccccc6n(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)c5c4)c3)n2)C=C1.

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

The InChIKey is CLOPXEJXMFBRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N6/c1-4-14-38(15-5-1)54-58-55(39-16-6-2-7-17-39)60-56(59-54)42-32-33-57-49(35-42)41-26-30-47-45-20-10-12-22-50(45)62(53(47)36-41)44-28-24-37(25-29-44)40-27-31-52-48(34-40)46-21-11-13-23-51(46)61(52)43-18-8-3-9-19-43/h1-16,18-36,39H,17H2.

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

2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole has a molecular weight of 794.96 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole is sourced from PubChem (CID 121306181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).