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

C57H42N4 — CID 177276855

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

9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole (PubChem CID 177276855) has the molecular formula C57H42N4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
• PubChem CID: 177276855
• Molecular Formula: C57H42N4
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.34
• IUPAC Name: 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
• SMILES: C1=CC(c2nc(-c3ccccc3)nc(-c3cc(C4=CCCC=C4)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4)c3)n2)=CCC1
• InChI: InChI=1S/C57H42N4/c1-7-19-39(20-8-1)45-31-33-52-50(35-45)51-36-46(40-21-9-2-10-22-40)32-34-53(51)61(52)54-48(41-23-11-3-12-24-41)37-47(38-49(54)42-25-13-4-14-26-42)57-59-55(43-27-15-5-16-28-43)58-56(60-57)44-29-17-6-18-30-44/h1-3,5,7-13,15-17,19-38H,4,6,14,18H2
• InChIKey: FDECGCTWNGGEFM-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole (CID 177276855) is 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole is C1=CC(c2nc(-c3ccccc3)nc(-c3cc(C4=CCCC=C4)c(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)c(-c4ccccc4)c3)n2)=CCC1.

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

The InChIKey is FDECGCTWNGGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4/c1-7-19-39(20-8-1)45-31-33-52-50(35-45)51-36-46(40-21-9-2-10-22-40)32-34-53(51)61(52)54-48(41-23-11-3-12-24-41)37-47(38-49(54)42-25-13-4-14-26-42)57-59-55(43-27-15-5-16-28-43)58-56(60-57)44-29-17-6-18-30-44/h1-3,5,7-13,15-17,19-38H,4,6,14,18H2.

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

9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole has a molecular weight of 782.99 g/mol, XLogP of 14.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 177276855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).