2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine

C59H48N6O — CID 130440018

About 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine

2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine (PubChem CID 130440018) has the molecular formula C59H48N6O and a molecular weight of 857.07 g/mol. Its IUPAC name is 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 130440018
• Molecular Formula: C59H48N6O
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.39
• IUPAC Name: 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine
• SMILES: C/C=C(\C=C/CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3Oc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)cc7)n6)c5)cccc3C4(C)C)c2)n1
• InChI: InChI=1S/C59H48N6O/c1-6-8-19-39(7-2)53-60-54(40-20-11-9-12-21-40)63-57(61-53)45-26-15-24-43(36-45)47-28-17-30-49-51(47)66-52-48(29-18-31-50(52)59(49,4)5)44-25-16-27-46(37-44)58-64-55(41-22-13-10-14-23-41)62-56(65-58)42-34-32-38(3)33-35-42/h7-37H,6H2,1-5H3/b19-8-,39-7+
• InChIKey: ODTNMBRVOZQWJJ-BPOWHJKRSA-N
• XLogP: 14.84
• TPSA: 86.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine (CID 130440018) is 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine is C/C=C(\C=C/CC)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4c3Oc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccc(C)cc7)n6)c5)cccc3C4(C)C)c2)n1.

What is the InChIKey of 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is ODTNMBRVOZQWJJ-BPOWHJKRSA-N. The full InChI is InChI=1S/C59H48N6O/c1-6-8-19-39(7-2)53-60-54(40-20-11-9-12-21-40)63-57(61-53)45-26-15-24-43(36-45)47-28-17-30-49-51(47)66-52-48(29-18-31-50(52)59(49,4)5)44-25-16-27-46(37-44)58-64-55(41-22-13-10-14-23-41)62-56(65-58)42-34-32-38(3)33-35-42/h7-37H,6H2,1-5H3/b19-8-,39-7+.

What are the key properties of 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine?

2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 857.07 g/mol, XLogP of 14.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9,9-dimethyl-5-[3-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]xanthen-4-yl]phenyl]-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 130440018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).