12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole

C75H48N4 — CID 170019399

About 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole

12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole (PubChem CID 170019399) has the molecular formula C75H48N4 and a molecular weight of 1005.24 g/mol. Its IUPAC name is 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole
• PubChem CID: 170019399
• Molecular Formula: C75H48N4
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.39
• IUPAC Name: 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole
• SMILES: C1=CCC=CC(c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc7c(-n8c9ccccc9c9ccc%10c%11ccccc%11n(-c%11cccc(-c%12ccccc%12)c%11)c%10c98)cc8ccccc8c7c6)c5c43)c2)=C1
• InChI: InChI=1S/C75H48N4/c1-2-5-21-48(20-4-1)50-25-18-27-53(44-50)76-67-34-14-10-30-57(67)62-40-41-63-58-31-12-16-36-69(58)78(73(63)72(62)76)55-38-39-61-66(47-55)56-29-9-8-24-52(56)46-71(61)79-70-37-17-13-33-60(70)65-43-42-64-59-32-11-15-35-68(59)77(74(64)75(65)79)54-28-19-26-51(45-54)49-22-6-3-7-23-49/h1,3-47H,2H2
• InChIKey: KABPDSQCPIRLBW-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole?

The IUPAC name of 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole (CID 170019399) is 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole is C1=CCC=CC(c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccc7c(-n8c9ccccc9c9ccc%10c%11ccccc%11n(-c%11cccc(-c%12ccccc%12)c%11)c%10c98)cc8ccccc8c7c6)c5c43)c2)=C1.

What is the InChIKey of 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole?

The InChIKey is KABPDSQCPIRLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H48N4/c1-2-5-21-48(20-4-1)50-25-18-27-53(44-50)76-67-34-14-10-30-57(67)62-40-41-63-58-31-12-16-36-69(58)78(73(63)72(62)76)55-38-39-61-66(47-55)56-29-9-8-24-52(56)46-71(61)79-70-37-17-13-33-60(70)65-43-42-64-59-32-11-15-35-68(59)77(74(64)75(65)79)54-28-19-26-51(45-54)49-22-6-3-7-23-49/h1,3-47H,2H2.

What are the key properties of 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole?

12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole has a molecular weight of 1005.24 g/mol, XLogP of 19.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-11-[10-[11-(3-phenylphenyl)indolo[2,3-a]carbazol-12-yl]phenanthren-3-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 170019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).