4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile

C57H32N6 — CID 139568322

About 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile

4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile (PubChem CID 139568322) has the molecular formula C57H32N6 and a molecular weight of 800.92 g/mol. Its IUPAC name is 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
• PubChem CID: 139568322
• Molecular Formula: C57H32N6
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.27
• IUPAC Name: 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4cc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)ccc4cc2-3)cc1
• InChI: InChI=1S/C57H32N6/c58-33-37-9-18-43(19-10-37)62(44-20-11-38(34-59)12-21-44)47-26-17-41-30-52-51-28-27-48(63(45-22-13-39(35-60)14-23-45)46-24-15-40(36-61)16-25-46)32-56(51)57(55(52)31-42(41)29-47)53-7-3-1-5-49(53)50-6-2-4-8-54(50)57/h1-32H
• InChIKey: XVFHPRGIFKVAFI-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 101.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile?

The IUPAC name of 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile (CID 139568322) is 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile?

The canonical SMILES for 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc4cc(N(c5ccc(C#N)cc5)c5ccc(C#N)cc5)ccc4cc2-3)cc1.

What is the InChIKey of 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile?

The InChIKey is XVFHPRGIFKVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N6/c58-33-37-9-18-43(19-10-37)62(44-20-11-38(34-59)12-21-44)47-26-17-41-30-52-51-28-27-48(63(45-22-13-39(35-60)14-23-45)46-24-15-40(36-61)16-25-46)32-56(51)57(55(52)31-42(41)29-47)53-7-3-1-5-49(53)50-6-2-4-8-54(50)57/h1-32H.

What are the key properties of 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile?

4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile has a molecular weight of 800.92 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-N-[2-(4-cyano-N-(4-cyanophenyl)anilino)spiro[benzo[b]fluorene-11,9'-fluorene]-8-yl]anilino)benzonitrile is sourced from PubChem (CID 139568322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).