2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C60H48N4 — CID 163851877

About 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163851877) has the molecular formula C60H48N4 and a molecular weight of 825.07 g/mol. Its IUPAC name is 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 163851877
• Molecular Formula: C60H48N4
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.39
• IUPAC Name: 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1ccc(-c2cc(-c3cccc(-c4ccc(C(C5=CCCCC=C5)(c5ccccc5)c5ccccc5)cc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
• InChI: InChI=1S/C60H48N4/c1-42-32-37-56(43(2)61-42)50-39-49(40-51(41-50)59-63-57(45-20-9-5-10-21-45)62-58(64-59)46-22-11-6-12-23-46)48-25-19-24-47(38-48)44-33-35-55(36-34-44)60(53-28-15-7-16-29-53,54-30-17-8-18-31-54)52-26-13-3-4-14-27-52/h5-13,15-41H,3-4,14H2,1-2H3
• InChIKey: OVBIAGACTXHGDF-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163851877) is 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine is Cc1ccc(-c2cc(-c3cccc(-c4ccc(C(C5=CCCCC=C5)(c5ccccc5)c5ccccc5)cc4)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1.

What is the InChIKey of 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is OVBIAGACTXHGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4/c1-42-32-37-56(43(2)61-42)50-39-49(40-51(41-50)59-63-57(45-20-9-5-10-21-45)62-58(64-59)46-22-11-6-12-23-46)48-25-19-24-47(38-48)44-33-35-55(36-34-44)60(53-28-15-7-16-29-53,54-30-17-8-18-31-54)52-26-13-3-4-14-27-52/h5-13,15-41H,3-4,14H2,1-2H3.

What are the key properties of 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 825.07 g/mol, XLogP of 14.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[cyclohepta-1,6-dien-1-yl(diphenyl)methyl]phenyl]phenyl]-5-(2,6-dimethyl-3-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163851877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).