[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone

C81H54N6O2 — CID 139376864

About [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone

[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone (PubChem CID 139376864) has the molecular formula C81H54N6O2 and a molecular weight of 1143.36 g/mol. Its IUPAC name is [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
• PubChem CID: 139376864
• Molecular Formula: C81H54N6O2
• Molecular Weight: 1143.36 g/mol
• Exact Mass: 1142.43
• IUPAC Name: [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
• SMILES: C/C=C\C(=C/C)c1ccc(C(=O)c2ccc3c(c2)C2(c4cc(C(=O)c5ccc(-c6ccccc6)cc5)ccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc42)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2-3)cc1
• InChI: InChI=1S/C81H54N6O2/c1-3-20-51(4-2)53-31-35-55(36-32-53)73(88)61-39-43-65-67-45-41-63(79-84-75(57-23-12-6-13-24-57)82-76(85-79)58-25-14-7-15-26-58)49-71(67)81(69(65)47-61)70-48-62(74(89)56-37-33-54(34-38-56)52-21-10-5-11-22-52)40-44-66(70)68-46-42-64(50-72(68)81)80-86-77(59-27-16-8-17-28-59)83-78(87-80)60-29-18-9-19-30-60/h3-50H,1-2H3/b20-3-,51-4+
• InChIKey: MRGKPEWXDDPIQD-VBRDSDJFSA-N
• XLogP: 18.51
• TPSA: 111.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.36
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone (CID 139376864) is [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone is C/C=C\C(=C/C)c1ccc(C(=O)c2ccc3c(c2)C2(c4cc(C(=O)c5ccc(-c6ccccc6)cc5)ccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc42)c2cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc2-3)cc1.

What is the InChIKey of [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone?

The InChIKey is MRGKPEWXDDPIQD-VBRDSDJFSA-N. The full InChI is InChI=1S/C81H54N6O2/c1-3-20-51(4-2)53-31-35-55(36-32-53)73(88)61-39-43-65-67-45-41-63(79-84-75(57-23-12-6-13-24-57)82-76(85-79)58-25-14-7-15-26-58)49-71(67)81(69(65)47-61)70-48-62(74(89)56-37-33-54(34-38-56)52-21-10-5-11-22-52)40-44-66(70)68-46-42-64(50-72(68)81)80-86-77(59-27-16-8-17-28-59)83-78(87-80)60-29-18-9-19-30-60/h3-50H,1-2H3/b20-3-,51-4+.

What are the key properties of [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone?

[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone has a molecular weight of 1143.36 g/mol, XLogP of 18.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 139376864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).