N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide

C53H38N4 — CID 144531386

About N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide

N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide (PubChem CID 144531386) has the molecular formula C53H38N4 and a molecular weight of 730.91 g/mol. Its IUPAC name is N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide.

Molecular Properties

• Compound Name: N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide
• PubChem CID: 144531386
• Molecular Formula: C53H38N4
• Molecular Weight: 730.91 g/mol
• Exact Mass: 730.31
• IUPAC Name: N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide
• SMILES: C=C(/C=C(\N=C(/N)n1c2ccccc2c2cc(-c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3)ccc21)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H38N4/c1-36(37-16-5-2-6-17-37)34-47(40-18-7-3-8-19-40)55-53(54)57-48-25-13-11-22-44(48)46-35-41(32-33-50(46)57)38-28-30-39(31-29-38)43-24-15-27-51-52(43)45-23-12-14-26-49(45)56(51)42-20-9-4-10-21-42/h2-35H,1H2,(H2,54,55)/b47-34-
• InChIKey: WOPMWZNCZGMECJ-UAAFHFPPSA-N
• XLogP: 13.14
• TPSA: 48.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.91
LogP ≤ 5	13.14
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide?

The IUPAC name of N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide (CID 144531386) is N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide.

What is the SMILES notation for N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide?

The canonical SMILES for N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide is C=C(/C=C(\N=C(/N)n1c2ccccc2c2cc(-c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3)ccc21)c1ccccc1)c1ccccc1.

What is the InChIKey of N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide?

The InChIKey is WOPMWZNCZGMECJ-UAAFHFPPSA-N. The full InChI is InChI=1S/C53H38N4/c1-36(37-16-5-2-6-17-37)34-47(40-18-7-3-8-19-40)55-53(54)57-48-25-13-11-22-44(48)46-35-41(32-33-50(46)57)38-28-30-39(31-29-38)43-24-15-27-51-52(43)45-23-12-14-26-49(45)56(51)42-20-9-4-10-21-42/h2-35H,1H2,(H2,54,55)/b47-34-.

What are the key properties of N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide?

N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide has a molecular weight of 730.91 g/mol, XLogP of 13.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]-3-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole-9-carboximidamide is sourced from PubChem (CID 144531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).