2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine

C41H31N3 — CID 164979469

About 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine

2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine (PubChem CID 164979469) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine
• PubChem CID: 164979469
• Molecular Formula: C41H31N3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine
• SMILES: CC1(C)c2cccc3c2-c2c1cc(-c1nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n1)cc2C3(C)C
• InChI: InChI=1S/C41H31N3/c1-40(2)31-15-10-16-32-35(31)36-33(40)22-28(23-34(36)41(32,3)4)39-43-37(25-12-6-5-7-13-25)42-38(44-39)27-19-20-30-26(21-27)18-17-24-11-8-9-14-29(24)30/h5-23H,1-4H3
• InChIKey: GDNQVFQOPRKLDQ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	10.12
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-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine?

The IUPAC name of 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine (CID 164979469) is 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine is CC1(C)c2cccc3c2-c2c1cc(-c1nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n1)cc2C3(C)C.

What is the InChIKey of 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine?

The InChIKey is GDNQVFQOPRKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3/c1-40(2)31-15-10-16-32-35(31)36-33(40)22-28(23-34(36)41(32,3)4)39-43-37(25-12-6-5-7-13-25)42-38(44-39)27-19-20-30-26(21-27)18-17-24-11-8-9-14-29(24)30/h5-23H,1-4H3.

What are the key properties of 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine?

2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine has a molecular weight of 565.72 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-2-yl-4-phenyl-6-(6,6,14,14-tetramethyl-3-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaenyl)-1,3,5-triazine is sourced from PubChem (CID 164979469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).