4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine

C53H33N3 — CID 130263766

About 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263766) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130263766
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)n3)cc2)c1
• InChI: InChI=1S/C53H33N3/c1-2-11-39-30-40(28-23-34(39)10-1)35-19-24-37(25-20-35)50-32-51(56-53(55-50)38-26-21-36(22-27-38)41-12-9-29-54-33-41)48-31-49-44-15-4-3-13-42(44)43-14-5-7-17-46(43)52(49)47-18-8-6-16-45(47)48/h1-33H
• InChIKey: MVYFWNJFUZCYAL-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.97
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-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine (CID 130263766) is 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine.

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

The canonical SMILES for 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)n3)cc2)c1.

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

The InChIKey is MVYFWNJFUZCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-11-39-30-40(28-23-34(39)10-1)35-19-24-37(25-20-35)50-32-51(56-53(55-50)38-26-21-36(22-27-38)41-12-9-29-54-33-41)48-31-49-44-15-4-3-13-42(44)43-14-5-7-17-46(43)52(49)47-18-8-6-16-45(47)48/h1-33H.

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

4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-2-ylphenyl)-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-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).