2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

C40H29N3 — CID 137397558

About 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 137397558) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 137397558
• Molecular Formula: C40H29N3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.24
• IUPAC Name: 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: CC1C=CC=CC1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1
• InChI: InChI=1S/C40H29N3/c1-26-12-5-6-17-31(26)40-42-38(29-16-11-15-28(24-29)27-13-3-2-4-14-27)41-39(43-40)30-22-23-36-34-20-8-7-18-32(34)33-19-9-10-21-35(33)37(36)25-30/h2-26,31H,1H3
• InChIKey: UNCAVXMCKLPIAL-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 137397558) is 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is CC1C=CC=CC1c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2ccc3c4ccccc4c4ccccc4c3c2)n1.

What is the InChIKey of 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is UNCAVXMCKLPIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c1-26-12-5-6-17-31(26)40-42-38(29-16-11-15-28(24-29)27-13-3-2-4-14-27)41-39(43-40)30-22-23-36-34-20-8-7-18-32(34)33-19-9-10-21-35(33)37(36)25-30/h2-26,31H,1H3.

What are the key properties of 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine?

2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 551.69 g/mol, XLogP of 10.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 137397558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).