12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole

C47H29N5 — CID 140820513

About 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole

12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole (PubChem CID 140820513) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole
• PubChem CID: 140820513
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)cc1
• InChI: InChI=1S/C47H29N5/c1-48-34-23-25-35(26-24-34)51-43-22-11-9-20-39(43)45-44(51)28-27-38-37-19-8-10-21-42(37)52(46(38)45)36-18-12-17-33(29-36)41-30-40(31-13-4-2-5-14-31)49-47(50-41)32-15-6-3-7-16-32/h2-30H
• InChIKey: DXUJQCZGQPSCTK-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 40.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole?

The IUPAC name of 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole (CID 140820513) is 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole.

What is the SMILES notation for 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole?

The canonical SMILES for 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)cc1.

What is the InChIKey of 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole?

The InChIKey is DXUJQCZGQPSCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-48-34-23-25-35(26-24-34)51-43-22-11-9-20-39(43)45-44(51)28-27-38-37-19-8-10-21-42(37)52(46(38)45)36-18-12-17-33(29-36)41-30-40(31-13-4-2-5-14-31)49-47(50-41)32-15-6-3-7-16-32/h2-30H.

What are the key properties of 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole?

12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole has a molecular weight of 663.78 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole is sourced from PubChem (CID 140820513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).