2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide

C44H29N5O — CID 171771501

About 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide

2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide (PubChem CID 171771501) has the molecular formula C44H29N5O and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide
• PubChem CID: 171771501
• Molecular Formula: C44H29N5O
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.24
• IUPAC Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide
• SMILES: [H]/N=C(\N=C(/N=C/c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)cnc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
• InChI: InChI=1S/C44H29N5O/c45-42(48-43(31-18-8-3-9-19-31)46-27-29-14-4-1-5-15-29)36-26-32(30-16-6-2-7-17-30)28-47-44(36)49-37-22-12-10-20-33(37)34-24-25-39-40(41(34)49)35-21-11-13-23-38(35)50-39/h1-28,45H/b45-42-,46-27+,48-43-
• InChIKey: IKXCCYWRYTVWLV-FFAGGLCPSA-N
• XLogP: 10.64
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide?

The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide (CID 171771501) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide.

What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide?

The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide is [H]/N=C(\N=C(/N=C/c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)cnc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.

What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide?

The InChIKey is IKXCCYWRYTVWLV-FFAGGLCPSA-N. The full InChI is InChI=1S/C44H29N5O/c45-42(48-43(31-18-8-3-9-19-31)46-27-29-14-4-1-5-15-29)36-26-32(30-16-6-2-7-17-30)28-47-44(36)49-37-22-12-10-20-33(37)34-24-25-39-40(41(34)49)35-21-11-13-23-38(35)50-39/h1-28,45H/b45-42-,46-27+,48-43-.

What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide?

2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide has a molecular weight of 643.75 g/mol, XLogP of 10.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide is sourced from PubChem (CID 171771501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).