4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine

C55H33N3 — CID 167412006

About 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine

4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 167412006) has the molecular formula C55H33N3 and a molecular weight of 735.89 g/mol. Its IUPAC name is 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine
• PubChem CID: 167412006
• Molecular Formula: C55H33N3
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.27
• IUPAC Name: 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccncc5)c4)cc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)cc2)cc1
• InChI: InChI=1S/C55H33N3/c1-2-8-34(9-3-1)35-18-23-40(24-19-35)55-57-49(42-14-4-13-41(30-42)36-26-28-56-29-27-36)33-50(58-55)44-31-43-25-22-39-11-6-16-46-45-15-5-10-37-20-21-38-12-7-17-47(53(38)51(37)45)48(32-44)54(43)52(39)46/h1-33H/b46-45-,48-47-
• InChIKey: VDYNQGVANXDXKV-ZETBOMJFSA-N
• XLogP: 14.56
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	14.56
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-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine (CID 167412006) is 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccncc5)c4)cc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)n3)cc2)cc1.

What is the InChIKey of 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine?

The InChIKey is VDYNQGVANXDXKV-ZETBOMJFSA-N. The full InChI is InChI=1S/C55H33N3/c1-2-8-34(9-3-1)35-18-23-40(24-19-35)55-57-49(42-14-4-13-41(30-42)36-26-28-56-29-27-36)33-50(58-55)44-31-43-25-22-39-11-6-16-46-45-15-5-10-37-20-21-38-12-7-17-47(53(38)51(37)45)48(32-44)54(43)52(39)46/h1-33H/b46-45-,48-47-.

What are the key properties of 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine?

4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 735.89 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)-6-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 167412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).