5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole

C63H45N5 — CID 167298715

About 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole

5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole (PubChem CID 167298715) has the molecular formula C63H45N5 and a molecular weight of 872.09 g/mol. Its IUPAC name is 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole
• PubChem CID: 167298715
• Molecular Formula: C63H45N5
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.37
• IUPAC Name: 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole
• SMILES: CC1C(c2cccc3c2c2cc(-c4ccccc4)ccc2n3-c2ccccc2)=CC=CC1c1nc(-c2ccccc2)nc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)n1
• InChI: InChI=1S/C63H45N5/c1-42-53(55-31-18-32-59-60(55)56-40-47(43-19-7-2-8-20-43)33-34-58(56)68(59)52-27-15-6-16-28-52)29-17-30-54(42)63-66-61(46-25-13-5-14-26-46)65-62(67-63)48-35-36-64-57(41-48)51-38-49(44-21-9-3-10-22-44)37-50(39-51)45-23-11-4-12-24-45/h2-42,54H,1H3
• InChIKey: KFHBVXKQCYOXGP-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole (CID 167298715) is 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole.

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

The canonical SMILES for 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole is CC1C(c2cccc3c2c2cc(-c4ccccc4)ccc2n3-c2ccccc2)=CC=CC1c1nc(-c2ccccc2)nc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)n1.

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

The InChIKey is KFHBVXKQCYOXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N5/c1-42-53(55-31-18-32-59-60(55)56-40-47(43-19-7-2-8-20-43)33-34-58(56)68(59)52-27-15-6-16-28-52)29-17-30-54(42)63-66-61(46-25-13-5-14-26-46)65-62(67-63)48-35-36-64-57(41-48)51-38-49(44-21-9-3-10-22-44)37-50(39-51)45-23-11-4-12-24-45/h2-42,54H,1H3.

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

5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole has a molecular weight of 872.09 g/mol, XLogP of 15.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[2-(3,5-diphenylphenyl)-4-pyridinyl]-6-phenyl-1,3,5-triazin-2-yl]-6-methylcyclohexa-1,3-dien-1-yl]-3,9-diphenylcarbazole is sourced from PubChem (CID 167298715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).