4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide

C52H43N3 — CID 145018238

About 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide

4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide (PubChem CID 145018238) has the molecular formula C52H43N3 and a molecular weight of 709.94 g/mol. Its IUPAC name is 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide
• PubChem CID: 145018238
• Molecular Formula: C52H43N3
• Molecular Weight: 709.94 g/mol
• Exact Mass: 709.35
• IUPAC Name: 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide
• SMILES: Cc1ccc2c(c1-c1ccccc1C1CCC1)C(C)(C)c1cc3c4ccccc4n(-c4ccc(/C(N)=N/C56C=CC=CC5=C6c5ccccc5)cc4)c3cc1-2
• InChI: InChI=1S/C52H43N3/c1-32-23-28-40-41-31-46-42(30-44(41)51(2,3)49(40)47(32)39-20-8-7-18-37(39)33-16-13-17-33)38-19-9-10-22-45(38)55(46)36-26-24-35(25-27-36)50(53)54-52-29-12-11-21-43(52)48(52)34-14-5-4-6-15-34/h4-12,14-15,18-31,33H,13,16-17H2,1-3H3,(H2,53,54)
• InChIKey: YMCRFEKQWPSVJH-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 43.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.94
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide?

The IUPAC name of 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide (CID 145018238) is 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide.

What is the SMILES notation for 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide?

The canonical SMILES for 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide is Cc1ccc2c(c1-c1ccccc1C1CCC1)C(C)(C)c1cc3c4ccccc4n(-c4ccc(/C(N)=N/C56C=CC=CC5=C6c5ccccc5)cc4)c3cc1-2.

What is the InChIKey of 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide?

The InChIKey is YMCRFEKQWPSVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N3/c1-32-23-28-40-41-31-46-42(30-44(41)51(2,3)49(40)47(32)39-20-8-7-18-37(39)33-16-13-17-33)38-19-9-10-22-45(38)55(46)36-26-24-35(25-27-36)50(53)54-52-29-12-11-21-43(52)48(52)34-14-5-4-6-15-34/h4-12,14-15,18-31,33H,13,16-17H2,1-3H3,(H2,53,54).

What are the key properties of 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide?

4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide has a molecular weight of 709.94 g/mol, XLogP of 12.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(2-cyclobutylphenyl)-9,11,11-trimethylindeno[1,2-b]carbazol-5-yl]-N'-(7-phenyl-1-bicyclo[4.1.0]hepta-2,4,6-trienyl)benzenecarboximidamide is sourced from PubChem (CID 145018238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).