1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one

C47H32N4O — CID 172507623

About 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one

1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one (PubChem CID 172507623) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
• PubChem CID: 172507623
• Molecular Formula: C47H32N4O
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.26
• IUPAC Name: 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one
• SMILES: Cn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)nc(-c5ccccc5)n4)cc3)ccc21
• InChI: InChI=1S/C47H32N4O/c1-50-43-25-24-32(26-44(43)51(2)47(50)52)29-20-22-30(23-21-29)41-28-42(49-46(48-41)31-12-4-3-5-13-31)39-27-40-35-16-7-6-14-33(35)34-15-8-10-18-37(34)45(40)38-19-11-9-17-36(38)39/h3-28H,1-2H3
• InChIKey: MPPPNTSMZSZVNC-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 52.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	10.95
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 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?

The IUPAC name of 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one (CID 172507623) is 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one.

What is the SMILES notation for 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?

The canonical SMILES for 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3ccc(-c4cc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)nc(-c5ccccc5)n4)cc3)ccc21.

What is the InChIKey of 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?

The InChIKey is MPPPNTSMZSZVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c1-50-43-25-24-32(26-44(43)51(2)47(50)52)29-20-22-30(23-21-29)41-28-42(49-46(48-41)31-12-4-3-5-13-31)39-27-40-35-16-7-6-14-33(35)34-15-8-10-18-37(34)45(40)38-19-11-9-17-36(38)39/h3-28H,1-2H3.

What are the key properties of 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one?

1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one has a molecular weight of 668.80 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[4-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-phenylpyrimidin-4-yl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 172507623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).