4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine

C50H28N4O — CID 163619640

About 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine

4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 163619640) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 163619640
• Molecular Formula: C50H28N4O
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.23
• IUPAC Name: 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccc6ccc7cccc8ccc5c6c78)c34)nc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C50H28N4O/c1-2-11-32(12-3-1)47-46-37-17-6-9-20-42(37)55-49(46)52-50(51-47)54-39-19-8-5-16-35(39)45-41(54)28-26-34-33-15-4-7-18-38(33)53(48(34)45)40-27-24-31-22-21-29-13-10-14-30-23-25-36(40)44(31)43(29)30/h1-28H
• InChIKey: HMZRSHBTMRJHOO-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 163619640) is 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccccc5n(-c5ccc6ccc7cccc8ccc5c6c78)c34)nc3oc4ccccc4c23)cc1.

What is the InChIKey of 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is HMZRSHBTMRJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O/c1-2-11-32(12-3-1)47-46-37-17-6-9-20-42(37)55-49(46)52-50(51-47)54-39-19-8-5-16-35(39)45-41(54)28-26-34-33-15-4-7-18-38(33)53(48(34)45)40-27-24-31-22-21-29-13-10-14-30-23-25-36(40)44(31)43(29)30/h1-28H.

What are the key properties of 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 700.80 g/mol, XLogP of 13.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 163619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).