4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole

C47H29N5 — CID 163524008

About 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole

4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole (PubChem CID 163524008) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole
• PubChem CID: 163524008
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nc(-c2cccc3c4c(ccc5c6ccccc6n(-c6ccccc6)c54)n(-c4ccccc4)c23)nc1-c1ccccc1
• InChI: InChI=1S/C47H29N5/c1-48-44-42(31-17-6-2-7-18-31)49-47(50-43(44)32-19-8-3-9-20-32)38-27-16-26-37-41-40(52(45(37)38)34-23-12-5-13-24-34)30-29-36-35-25-14-15-28-39(35)51(46(36)41)33-21-10-4-11-22-33/h2-30H
• InChIKey: DLTXYOZLCKTUKS-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 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole?

The IUPAC name of 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole (CID 163524008) is 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole.

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

The canonical SMILES for 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole is [C-]#[N+]c1c(-c2ccccc2)nc(-c2cccc3c4c(ccc5c6ccccc6n(-c6ccccc6)c54)n(-c4ccccc4)c23)nc1-c1ccccc1.

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

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

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

4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[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 4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole is sourced from PubChem (CID 163524008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).