2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

C56H41N3 — CID 170024729

About 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile

2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (PubChem CID 170024729) has the molecular formula C56H41N3 and a molecular weight of 755.97 g/mol. Its IUPAC name is 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
• PubChem CID: 170024729
• Molecular Formula: C56H41N3
• Molecular Weight: 755.97 g/mol
• Exact Mass: 755.33
• IUPAC Name: 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile
• SMILES: Cc1ccc(C(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1
• InChI: InChI=1S/C56H41N3/c1-35-5-15-41(16-6-35)55(42-17-7-36(2)8-18-42)43-19-27-49-50-28-24-46(59(44-20-9-37(3)10-21-44)45-22-11-38(4)12-23-45)32-54(50)56(53(49)31-43)51-29-39(33-57)13-25-47(51)48-26-14-40(34-58)30-52(48)56/h5-32,55H,1-4H3
• InChIKey: MPLRMLRXVHPDNU-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.97
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The IUPAC name of 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile (CID 170024729) is 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile.

What is the SMILES notation for 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The canonical SMILES for 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is Cc1ccc(C(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(C#N)ccc4-c4ccc(C#N)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1.

What is the InChIKey of 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

The InChIKey is MPLRMLRXVHPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3/c1-35-5-15-41(16-6-35)55(42-17-7-36(2)8-18-42)43-19-27-49-50-28-24-46(59(44-20-9-37(3)10-21-44)45-22-11-38(4)12-23-45)32-54(50)56(53(49)31-43)51-29-39(33-57)13-25-47(51)48-26-14-40(34-58)30-52(48)56/h5-32,55H,1-4H3.

What are the key properties of 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile?

2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile has a molecular weight of 755.97 g/mol, XLogP of 13.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[bis(4-methylphenyl)methyl]-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2,7-dicarbonitrile is sourced from PubChem (CID 170024729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).