3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline

C106H76BBrN8O2 — CID 161024123

About 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline (PubChem CID 161024123) has the molecular formula C106H76BBrN8O2 and a molecular weight of 1584.54 g/mol. Its IUPAC name is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline
• PubChem CID: 161024123
• Molecular Formula: C106H76BBrN8O2
• Molecular Weight: 1584.54 g/mol
• Exact Mass: 1582.54
• IUPAC Name: 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline
• SMILES: Brc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.CC1(C)OB(c2ccc3ccc4c5ccccc5ccc4c3n2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc6ccc7c8ccccc8ccc7c6n5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C50H32N4.C33H22BrN3.C23H22BNO2/c1-3-9-33(10-4-1)35-15-21-40(22-16-35)48-52-49(41-23-17-36(18-24-41)34-11-5-2-6-12-34)54-50(53-48)42-25-19-38(20-26-42)46-32-29-39-28-30-44-43-14-8-7-13-37(43)27-31-45(44)47(39)51-46;34-30-21-19-29(20-22-30)33-36-31(27-15-11-25(12-16-27)23-7-3-1-4-8-23)35-32(37-33)28-17-13-26(14-18-28)24-9-5-2-6-10-24;1-22(2)23(3,4)27-24(26-22)20-14-11-16-10-12-18-17-8-6-5-7-15(17)9-13-19(18)21(16)25-20/h1-32H;1-22H;5-14H,1-4H3
• InChIKey: TYTJWGKBMOQVCH-UHFFFAOYSA-N
• XLogP: 26.54
• TPSA: 121.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1584.54
LogP ≤ 5	26.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline?

The IUPAC name of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline (CID 161024123) is 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline.

What is the SMILES notation for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline?

The canonical SMILES for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline is Brc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.CC1(C)OB(c2ccc3ccc4c5ccccc5ccc4c3n2)OC1(C)C.c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccc6ccc7c8ccccc8ccc7c6n5)cc4)n3)cc2)cc1.

What is the InChIKey of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline?

The InChIKey is TYTJWGKBMOQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4.C33H22BrN3.C23H22BNO2/c1-3-9-33(10-4-1)35-15-21-40(22-16-35)48-52-49(41-23-17-36(18-24-41)34-11-5-2-6-12-34)54-50(53-48)42-25-19-38(20-26-42)46-32-29-39-28-30-44-43-14-8-7-13-37(43)27-31-45(44)47(39)51-46;34-30-21-19-29(20-22-30)33-36-31(27-15-11-25(12-16-27)23-7-3-1-4-8-23)35-32(37-33)28-17-13-26(14-18-28)24-9-5-2-6-10-24;1-22(2)23(3,4)27-24(26-22)20-14-11-16-10-12-18-17-8-6-5-7-15(17)9-13-19(18)21(16)25-20/h1-32H;1-22H;5-14H,1-4H3.

What are the key properties of 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline?

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline has a molecular weight of 1584.54 g/mol, XLogP of 26.54, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphtho[1,2-h]quinoline;2-(4-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline is sourced from PubChem (CID 161024123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).