2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine

C43H27N3 — CID 170722205

About 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine

2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 170722205) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 170722205
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: C1=CC2(c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C43H27N3/c1-2-12-27(13-3-1)40-44-41(28-22-23-33-31-16-5-4-14-29(31)30-15-6-7-17-32(30)37(33)26-28)46-42(45-40)43-25-24-34(35-18-8-10-20-38(35)43)36-19-9-11-21-39(36)43/h1-26,34H
• InChIKey: RFYQRUYTMLOPLF-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine (CID 170722205) is 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine is C1=CC2(c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c3ccccc3C1c1ccccc12.

What is the InChIKey of 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is RFYQRUYTMLOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-12-27(13-3-1)40-44-41(28-22-23-33-31-16-5-4-14-29(31)30-15-6-7-17-32(30)37(33)26-28)46-42(45-40)43-25-24-34(35-18-8-10-20-38(35)43)36-19-9-11-21-39(36)43/h1-26,34H.

What are the key properties of 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine?

2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 585.71 g/mol, XLogP of 10.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaenyl)-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 170722205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).