8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]

C48H28N4 — CID 142606981

About 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]

8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole] (PubChem CID 142606981) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole].

Molecular Properties

• Compound Name: 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
• PubChem CID: 142606981
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)nc3n4-c4ccccc4C34c3ccccc3-c3ccccc34)nc3c4ccccc4c4ccccc4c23)cc1
• InChI: InChI=1S/C48H28N4/c1-2-14-29(15-3-1)44-43-35-20-6-4-16-31(35)32-17-5-7-21-36(32)45(43)51-46(50-44)30-26-27-42-40(28-30)49-47-48(39-24-12-13-25-41(39)52(42)47)37-22-10-8-18-33(37)34-19-9-11-23-38(34)48/h1-28H
• InChIKey: RTWRTFGTTPANGY-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	11.29
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 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]?

The IUPAC name of 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole] (CID 142606981) is 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole].

What is the SMILES notation for 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]?

The canonical SMILES for 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole] is c1ccc(-c2nc(-c3ccc4c(c3)nc3n4-c4ccccc4C34c3ccccc3-c3ccccc34)nc3c4ccccc4c4ccccc4c23)cc1.

What is the InChIKey of 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]?

The InChIKey is RTWRTFGTTPANGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-2-14-29(15-3-1)44-43-35-20-6-4-16-31(35)32-17-5-7-21-36(32)45(43)51-46(50-44)30-26-27-42-40(28-30)49-47-48(39-24-12-13-25-41(39)52(42)47)37-22-10-8-18-33(37)34-19-9-11-23-38(34)48/h1-28H.

What are the key properties of 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]?

8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole] has a molecular weight of 660.78 g/mol, XLogP of 11.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8'-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole] is sourced from PubChem (CID 142606981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).