4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine

C59H35N3 — CID 167411587

About 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine

4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 167411587) has the molecular formula C59H35N3 and a molecular weight of 785.95 g/mol. Its IUPAC name is 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 167411587
• Molecular Formula: C59H35N3
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.28
• IUPAC Name: 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3-c3cccnc3)cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)n2)cc1
• InChI: InChI=1S/C59H35N3/c1-2-12-39(13-3-1)59-61-53(47-21-7-4-18-43(47)41-17-11-31-60-35-41)34-54(62-59)48-30-29-44(45-19-5-6-20-46(45)48)42-32-40-28-27-38-15-9-23-50-49-22-8-14-36-25-26-37-16-10-24-51(57(37)55(36)49)52(33-42)58(40)56(38)50/h1-35H/b50-49-,52-51-
• InChIKey: BTLHRUUJPVQSQR-FQHRVBOESA-N
• XLogP: 15.72
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	15.72
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-(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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 167411587) is 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3cccnc3)cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)c4ccccc34)n2)cc1.

What is the InChIKey of 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is BTLHRUUJPVQSQR-FQHRVBOESA-N. The full InChI is InChI=1S/C59H35N3/c1-2-12-39(13-3-1)59-61-53(47-21-7-4-18-43(47)41-17-11-31-60-35-41)34-54(62-59)48-30-29-44(45-19-5-6-20-46(45)48)42-32-40-28-27-38-15-9-23-50-49-22-8-14-36-25-26-37-16-10-24-51(57(37)55(36)49)52(33-42)58(40)56(38)50/h1-35H/b50-49-,52-51-.

What are the key properties of 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?

4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 785.95 g/mol, XLogP of 15.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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)naphthalen-1-yl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 167411587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).