6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol

C41H27N3O5 — CID 145093934

About 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol

6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 145093934) has the molecular formula C41H27N3O5 and a molecular weight of 641.68 g/mol. Its IUPAC name is 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 145093934
• Molecular Formula: C41H27N3O5
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.20
• IUPAC Name: 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)c(O)c1O
• InChI: InChI=1S/C41H27N3O5/c45-36-34(37(46)39(48)40(49)38(36)47)41-43-22-33(25-11-5-9-23(18-25)28-13-7-17-42-21-28)35(44-41)27-12-6-10-24(19-27)32-20-26-8-1-2-14-29(26)30-15-3-4-16-31(30)32/h1-22,45-49H
• InChIKey: VARFBJTXHLCNDB-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 139.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol (CID 145093934) is 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)c(O)c1O.

What is the InChIKey of 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is VARFBJTXHLCNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O5/c45-36-34(37(46)39(48)40(49)38(36)47)41-43-22-33(25-11-5-9-23(18-25)28-13-7-17-42-21-28)35(44-41)27-12-6-10-24(19-27)32-20-26-8-1-2-14-29(26)30-15-3-4-16-31(30)32/h1-22,45-49H.

What are the key properties of 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol?

6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 641.68 g/mol, XLogP of 9.04, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 145093934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).