4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C55H38N2 — CID 121431110

About 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 121431110) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 121431110
• Molecular Formula: C55H38N2
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.30
• IUPAC Name: 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: CC1(C)c2c(ccc3cc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C55H38N2/c1-55(2)52-43-31-29-41(33-42(43)30-32-48(52)51-46-19-11-9-17-44(46)45-18-10-12-20-47(45)53(51)55)37-23-27-39(28-24-37)50-34-49(56-54(57-50)40-15-7-4-8-16-40)38-25-21-36(22-26-38)35-13-5-3-6-14-35/h3-34H,1-2H3
• InChIKey: APGOJWPHRAIHQS-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-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 121431110) is 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2c(ccc3cc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

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

What are the key properties of 4-[4-(25,25-dimethyl-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[4-(25,25-dimethyl-20-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(23),19,21-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-20-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(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 121431110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).