4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine

C43H27N3 — CID 130264416

About 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine

4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 130264416) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
• PubChem CID: 130264416
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1
• InChI: InChI=1S/C43H27N3/c1-2-12-28(13-3-1)40-27-41(46-43(45-40)30-23-21-29(22-24-30)39-20-10-11-25-44-39)37-26-38-33-16-5-4-14-31(33)32-15-6-8-18-35(32)42(38)36-19-9-7-17-34(36)37/h1-27H
• InChIKey: GMOFIJPDQQJOGX-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?

The IUPAC name of 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine (CID 130264416) is 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1.

What is the InChIKey of 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?

The InChIKey is GMOFIJPDQQJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-12-28(13-3-1)40-27-41(46-43(45-40)30-23-21-29(22-24-30)39-20-10-11-25-44-39)37-26-38-33-16-5-4-14-31(33)32-15-6-8-18-35(32)42(38)36-19-9-7-17-34(36)37/h1-27H.

What are the key properties of 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine?

4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 130264416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).