2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole

C54H40N4O — CID 170259838

About 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole

2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 170259838) has the molecular formula C54H40N4O and a molecular weight of 760.94 g/mol. Its IUPAC name is 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 170259838
• Molecular Formula: C54H40N4O
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.32
• IUPAC Name: 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)n3)ccc2C1(C)C
• InChI: InChI=1S/C54H40N4O/c1-53(2)44-22-14-13-20-40(44)43-31-37(27-29-45(43)54(53,3)4)39-19-11-12-21-41(39)51-57-49(35-15-7-5-8-16-35)56-50(58-51)38-26-24-33-23-25-34-28-30-46-48(47(34)42(33)32-38)59-52(55-46)36-17-9-6-10-18-36/h5-32H,1-4H3
• InChIKey: QUSMRZITUXBQOB-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole (CID 170259838) is 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole is CC1(C)c2ccccc2-c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c5c4)n3)ccc2C1(C)C.

What is the InChIKey of 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The InChIKey is QUSMRZITUXBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4O/c1-53(2)44-22-14-13-20-40(44)43-31-37(27-29-45(43)54(53,3)4)39-19-11-12-21-41(39)51-57-49(35-15-7-5-8-16-35)56-50(58-51)38-26-24-33-23-25-34-28-30-46-48(47(34)42(33)32-38)59-52(55-46)36-17-9-6-10-18-36/h5-32H,1-4H3.

What are the key properties of 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 760.94 g/mol, XLogP of 13.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-10-[4-phenyl-6-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 170259838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).