N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide

C49H33N5 — CID 156624019

About N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide

N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide (PubChem CID 156624019) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide.

Molecular Properties

• Compound Name: N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide
• PubChem CID: 156624019
• Molecular Formula: C49H33N5
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.27
• IUPAC Name: N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide
• SMILES: [H]/N=C(/N=C(\N=C\c1ccccc1)c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C49H33N5/c50-48(37-24-23-34-15-7-8-16-36(34)29-37)52-49(51-32-33-13-3-1-4-14-33)35-25-27-39(28-26-35)54-45-22-12-10-20-41(45)43-30-46-42(31-47(43)54)40-19-9-11-21-44(40)53(46)38-17-5-2-6-18-38/h1-32,50H/b50-48+,51-32+,52-49-
• InChIKey: FJZNONCHVMAMRH-XQRUVDLZSA-N
• XLogP: 11.93
• TPSA: 58.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide?

The IUPAC name of N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide (CID 156624019) is N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide.

What is the SMILES notation for N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide?

The canonical SMILES for N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide is [H]/N=C(/N=C(\N=C\c1ccccc1)c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2ccccc2)cc1)c1ccc2ccccc2c1.

What is the InChIKey of N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide?

The InChIKey is FJZNONCHVMAMRH-XQRUVDLZSA-N. The full InChI is InChI=1S/C49H33N5/c50-48(37-24-23-34-15-7-8-16-36(34)29-37)52-49(51-32-33-13-3-1-4-14-33)35-25-27-39(28-26-35)54-45-22-12-10-20-41(45)43-30-46-42(31-47(43)54)40-19-9-11-21-44(40)53(46)38-17-5-2-6-18-38/h1-32,50H/b50-48+,51-32+,52-49-.

What are the key properties of N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide?

N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide has a molecular weight of 691.84 g/mol, XLogP of 11.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(benzylideneamino)-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]methylidene]naphthalene-2-carboximidamide is sourced from PubChem (CID 156624019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).