1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one

C45H34N4O — CID 167485476

About 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one (PubChem CID 167485476) has the molecular formula C45H34N4O and a molecular weight of 646.79 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one
• PubChem CID: 167485476
• Molecular Formula: C45H34N4O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.27
• IUPAC Name: 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3cccc(C4=CC(c5c6ccccc6c(-c6ccccc6)c6ccccc56)N=C(c5ccccc5)N4)c3)ccc21
• InChI: InChI=1S/C45H34N4O/c1-48-40-25-24-32(27-41(40)49(2)45(48)50)31-18-13-19-33(26-31)38-28-39(47-44(46-38)30-16-7-4-8-17-30)43-36-22-11-9-20-34(36)42(29-14-5-3-6-15-29)35-21-10-12-23-37(35)43/h3-28,39H,1-2H3,(H,46,47)
• InChIKey: ZISWPXWNYIDXPD-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one?

The IUPAC name of 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one (CID 167485476) is 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3cccc(C4=CC(c5c6ccccc6c(-c6ccccc6)c6ccccc56)N=C(c5ccccc5)N4)c3)ccc21.

What is the InChIKey of 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one?

The InChIKey is ZISWPXWNYIDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N4O/c1-48-40-25-24-32(27-41(40)49(2)45(48)50)31-18-13-19-33(26-31)38-28-39(47-44(46-38)30-16-7-4-8-17-30)43-36-22-11-9-20-34(36)42(29-14-5-3-6-15-29)35-21-10-12-23-37(35)43/h3-28,39H,1-2H3,(H,46,47).

What are the key properties of 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one?

1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one has a molecular weight of 646.79 g/mol, XLogP of 9.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[3-[2-phenyl-4-(10-phenylanthracen-9-yl)-1,4-dihydropyrimidin-6-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 167485476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).