2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol

C49H32N2O2 — CID 90380743

About 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol

2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol (PubChem CID 90380743) has the molecular formula C49H32N2O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol
• PubChem CID: 90380743
• Molecular Formula: C49H32N2O2
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.25
• IUPAC Name: 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol
• SMILES: Oc1cccc(O)c1-c1ccc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C49H32N2O2/c52-44-19-10-20-45(53)48(44)36-27-28-40-41(30-36)47(35-26-21-31-11-4-5-12-34(31)29-35)39-16-7-6-15-38(39)46(40)32-22-24-33(25-23-32)49-50-42-17-8-9-18-43(42)51(49)37-13-2-1-3-14-37/h1-30,52-53H
• InChIKey: RMSNBHMSWSTKCU-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 58.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol?

The IUPAC name of 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol (CID 90380743) is 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol.

What is the SMILES notation for 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol?

The canonical SMILES for 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol is Oc1cccc(O)c1-c1ccc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol?

The InChIKey is RMSNBHMSWSTKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2/c52-44-19-10-20-45(53)48(44)36-27-28-40-41(30-36)47(35-26-21-31-11-4-5-12-34(31)29-35)39-16-7-6-15-38(39)46(40)32-22-24-33(25-23-32)49-50-42-17-8-9-18-43(42)51(49)37-13-2-1-3-14-37/h1-30,52-53H.

What are the key properties of 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol?

2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol has a molecular weight of 680.81 g/mol, XLogP of 12.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-naphthalen-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]benzene-1,3-diol is sourced from PubChem (CID 90380743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).