7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile

C44H25N5 — CID 140761302

About 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile

7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile (PubChem CID 140761302) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
• PubChem CID: 140761302
• Molecular Formula: C44H25N5
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.21
• IUPAC Name: 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2cccc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21
• InChI: InChI=1S/C44H25N5/c1-46-29-18-20-33-32-19-17-28(26-45)23-38(32)44(39(33)24-29)36-12-3-6-15-42(36)49(43-16-7-4-13-37(43)44)31-10-8-9-30(25-31)48-40-14-5-2-11-34(40)35-27-47-22-21-41(35)48/h2-25,27H
• InChIKey: BHOVOIREQUCAKS-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 49.21 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile (CID 140761302) is 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile is [C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2cccc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21.

What is the InChIKey of 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile?

The InChIKey is BHOVOIREQUCAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5/c1-46-29-18-20-33-32-19-17-28(26-45)23-38(32)44(39(33)24-29)36-12-3-6-15-42(36)49(43-16-7-4-13-37(43)44)31-10-8-9-30(25-31)48-40-14-5-2-11-34(40)35-27-47-22-21-41(35)48/h2-25,27H.

What are the key properties of 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile?

7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile has a molecular weight of 623.72 g/mol, XLogP of 10.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 140761302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).