buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole

C52H38N2 — CID 142356726

About buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole

buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole (PubChem CID 142356726) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole
• PubChem CID: 142356726
• Molecular Formula: C52H38N2
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.30
• IUPAC Name: buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole
• SMILES: C=CC=C.c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c34)cc2)cc1
• InChI: InChI=1S/C48H32N2.C4H6/c1-4-14-33(15-5-1)36-24-26-39(27-25-36)49-45-23-13-11-21-43(45)47-46(49)29-28-42-41-20-10-12-22-44(41)50(48(42)47)40-31-37(34-16-6-2-7-17-34)30-38(32-40)35-18-8-3-9-19-35;1-3-4-2/h1-32H;3-4H,1-2H2
• InChIKey: GCXKUJNQPOPIFD-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole?

The IUPAC name of buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole (CID 142356726) is buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole.

What is the SMILES notation for buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole?

The canonical SMILES for buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole is C=CC=C.c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c34)cc2)cc1.

What is the InChIKey of buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole?

The InChIKey is GCXKUJNQPOPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2.C4H6/c1-4-14-33(15-5-1)36-24-26-39(27-25-36)49-45-23-13-11-21-43(45)47-46(49)29-28-42-41-20-10-12-22-44(41)50(48(42)47)40-31-37(34-16-6-2-7-17-34)30-38(32-40)35-18-8-3-9-19-35;1-3-4-2/h1-32H;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole?

buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole has a molecular weight of 690.89 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole is sourced from PubChem (CID 142356726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).