4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile

C55H40N4 — CID 123451045

About 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile

4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile (PubChem CID 123451045) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile
• PubChem CID: 123451045
• Molecular Formula: C55H40N4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.33
• IUPAC Name: 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile
• SMILES: Cc1ccc(N(c2ccc(C#N)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(N(c4ccc(C#N)cc4)c4ccc(C)cc4C)cccc32)c(C)c1
• InChI: InChI=1S/C55H40N4/c1-35-19-29-49(37(3)31-35)58(41-25-21-39(33-56)22-26-41)51-17-9-15-47-53(51)43-11-5-7-13-45(43)55(47)46-14-8-6-12-44(46)54-48(55)16-10-18-52(54)59(42-27-23-40(34-57)24-28-42)50-30-20-36(2)32-38(50)4/h5-32H,1-4H3
• InChIKey: FRFTVNCNAIZGTI-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile?

The IUPAC name of 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile (CID 123451045) is 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile?

The canonical SMILES for 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile is Cc1ccc(N(c2ccc(C#N)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(N(c4ccc(C#N)cc4)c4ccc(C)cc4C)cccc32)c(C)c1.

What is the InChIKey of 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile?

The InChIKey is FRFTVNCNAIZGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4/c1-35-19-29-49(37(3)31-35)58(41-25-21-39(33-56)22-26-41)51-17-9-15-47-53(51)43-11-5-7-13-45(43)55(47)46-14-8-6-12-44(46)54-48(55)16-10-18-52(54)59(42-27-23-40(34-57)24-28-42)50-30-20-36(2)32-38(50)4/h5-32H,1-4H3.

What are the key properties of 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile?

4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile has a molecular weight of 756.95 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4'-(4-cyano-N-(2,4-dimethylphenyl)anilino)-9,9'-spirobi[fluorene]-4-yl]-2,4-dimethylanilino)benzonitrile is sourced from PubChem (CID 123451045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).