12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole

C56H40N4 — CID 166591652

About 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole

12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 166591652) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
• PubChem CID: 166591652
• Molecular Formula: C56H40N4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole
• SMILES: Cc1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)nc(-c3ccc4c(c3)-c3ccccc3C4(C)C)n2)cc1
• InChI: InChI=1S/C56H40N4/c1-35-24-26-37(27-25-35)49-34-52(58-55(57-49)39-28-31-48-46(33-39)41-18-7-10-21-47(41)56(48,2)3)60-51-23-12-9-20-43(51)45-30-29-44-42-19-8-11-22-50(42)59(53(44)54(45)60)40-17-13-16-38(32-40)36-14-5-4-6-15-36/h4-34H,1-3H3
• InChIKey: CEXCRKOVUWKEIC-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?

The IUPAC name of 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole (CID 166591652) is 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole.

What is the SMILES notation for 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?

The canonical SMILES for 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole is Cc1ccc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)c6)c5c43)nc(-c3ccc4c(c3)-c3ccccc3C4(C)C)n2)cc1.

What is the InChIKey of 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?

The InChIKey is CEXCRKOVUWKEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4/c1-35-24-26-37(27-25-35)49-34-52(58-55(57-49)39-28-31-48-46(33-39)41-18-7-10-21-47(41)56(48,2)3)60-51-23-12-9-20-43(51)45-30-29-44-42-19-8-11-22-50(42)59(53(44)54(45)60)40-17-13-16-38(32-40)36-14-5-4-6-15-36/h4-34H,1-3H3.

What are the key properties of 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole?

12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 768.96 g/mol, XLogP of 14.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(9,9-dimethylfluoren-3-yl)-6-(4-methylphenyl)pyrimidin-4-yl]-11-(3-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 166591652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).