2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C43H27N3 — CID 130263127

About 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263127) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130263127
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C43H27N3/c1-2-12-28(13-3-1)40-26-41(30-15-10-14-29(24-30)31-16-11-23-44-27-31)46-43(45-40)39-25-38-34-19-5-4-17-32(34)33-18-6-8-21-36(33)42(38)37-22-9-7-20-35(37)39/h1-27H
• InChIKey: HUUSSVYVIPAFIL-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 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263127) is 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

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

What are the key properties of 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?

2-(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)-4-phenyl-6-(3-pyridin-3-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 2-(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)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).