4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile

C54H37N3 — CID 123615196

About 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile

4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile (PubChem CID 123615196) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile
• PubChem CID: 123615196
• Molecular Formula: C54H37N3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.30
• IUPAC Name: 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(C2(c3ccc(C#N)cc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C54H37N3/c1-53(2)48-18-10-7-16-44(48)46-31-29-41(33-50(46)53)57(52-20-12-9-15-43(52)37-13-5-4-6-14-37)42-30-32-47-45-17-8-11-19-49(45)54(51(47)34-42,38-23-21-36(35-55)22-24-38)39-25-27-40(56-3)28-26-39/h4-34H,1-2H3
• InChIKey: YNINWLXQGUIPFV-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile?

The IUPAC name of 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile (CID 123615196) is 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile.

What is the SMILES notation for 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile?

The canonical SMILES for 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile is [C-]#[N+]c1ccc(C2(c3ccc(C#N)cc3)c3ccccc3-c3ccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc4-c4ccccc4)cc32)cc1.

What is the InChIKey of 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile?

The InChIKey is YNINWLXQGUIPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-53(2)48-18-10-7-16-44(48)46-31-29-41(33-50(46)53)57(52-20-12-9-15-43(52)37-13-5-4-6-14-37)42-30-32-47-45-17-8-11-19-49(45)54(51(47)34-42,38-23-21-36(35-55)22-24-38)39-25-27-40(56-3)28-26-39/h4-34H,1-2H3.

What are the key properties of 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile?

4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile has a molecular weight of 727.91 g/mol, XLogP of 13.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(N-(9,9-dimethylfluoren-2-yl)-2-phenylanilino)-9-(4-isocyanophenyl)fluoren-9-yl]benzonitrile is sourced from PubChem (CID 123615196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).