4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C55H38N2 — CID 121431166

About 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 121431166) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 121431166
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2c(cc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C55H38N2/c1-55(2)52-45-23-13-11-21-43(45)47(33-48(52)51-44-22-12-9-19-41(44)42-20-10-14-24-46(42)53(51)55)37-27-31-39(32-28-37)50-34-49(56-54(57-50)40-17-7-4-8-18-40)38-29-25-36(26-30-38)35-15-5-3-6-16-35/h3-34H,1-2H3
• InChIKey: MOQQAXUAKJFYID-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 121431166) is 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2c(cc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is MOQQAXUAKJFYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)52-45-23-13-11-21-43(45)47(33-48(52)51-44-22-12-9-19-41(44)42-20-10-14-24-46(42)53(51)55)37-27-31-39(32-28-37)50-34-49(56-54(57-50)40-17-7-4-8-18-40)38-29-25-36(26-30-38)35-15-5-3-6-16-35/h3-34H,1-2H3.

What are the key properties of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 121431166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).