3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide

C53H40N4 — CID 88556445

About 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide

3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide (PubChem CID 88556445) has the molecular formula C53H40N4 and a molecular weight of 732.93 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide.

Molecular Properties

• Compound Name: 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
• PubChem CID: 88556445
• Molecular Formula: C53H40N4
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.33
• IUPAC Name: 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
• SMILES: C=C/C(=C\N=C(/N)n1c2c(c3ccccc31)=CC(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)CC=2)c1cccc(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C53H40N4/c1-2-36(38-17-13-19-40(31-38)41-20-14-18-39(32-41)37-15-5-3-6-16-37)35-55-53(54)57-50-26-12-10-24-46(50)48-34-43(28-30-52(48)57)42-27-29-51-47(33-42)45-23-9-11-25-49(45)56(51)44-21-7-4-8-22-44/h2-27,29-35,43H,1,28H2,(H2,54,55)/b36-35+
• InChIKey: QQALETNEBARPMQ-ULDVOPSXSA-N
• XLogP: 11.21
• 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	732.93
LogP ≤ 5	11.21
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 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?

The IUPAC name of 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide (CID 88556445) is 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide.

What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?

The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide is C=C/C(=C\N=C(/N)n1c2c(c3ccccc31)=CC(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)CC=2)c1cccc(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?

The InChIKey is QQALETNEBARPMQ-ULDVOPSXSA-N. The full InChI is InChI=1S/C53H40N4/c1-2-36(38-17-13-19-40(31-38)41-20-14-18-39(32-41)37-15-5-3-6-16-37)35-55-53(54)57-50-26-12-10-24-46(50)48-34-43(28-30-52(48)57)42-27-29-51-47(33-42)45-23-9-11-25-49(45)56(51)44-21-7-4-8-22-44/h2-27,29-35,43H,1,28H2,(H2,54,55)/b36-35+.

What are the key properties of 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide?

3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide has a molecular weight of 732.93 g/mol, XLogP of 11.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-phenylcarbazol-3-yl)-N'-[(1E)-2-[3-(3-phenylphenyl)phenyl]buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide is sourced from PubChem (CID 88556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).