3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline

C53H31N3 — CID 167410510

About 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline

3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 167410510) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 167410510
• Molecular Formula: C53H31N3
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.25
• IUPAC Name: 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cnc5ccccc5c4)c3)cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1
• InChI: InChI=1S/C53H31N3/c1-2-10-35(11-3-1)53-55-47(38-17-6-16-36(26-38)41-27-37-12-4-5-21-46(37)54-31-41)30-48(56-53)40-28-39-25-24-34-14-8-19-43-42-18-7-13-32-22-23-33-15-9-20-44(51(33)49(32)42)45(29-40)52(39)50(34)43/h1-31H/b43-42-,45-44-
• InChIKey: GTNYIFUITPLXAH-ZFOKAIGLSA-N
• XLogP: 14.05
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	14.05
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 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline (CID 167410510) is 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline.

What is the SMILES notation for 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline?

The canonical SMILES for 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline is c1ccc(-c2nc(-c3cccc(-c4cnc5ccccc5c4)c3)cc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)n2)cc1.

What is the InChIKey of 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline?

The InChIKey is GTNYIFUITPLXAH-ZFOKAIGLSA-N. The full InChI is InChI=1S/C53H31N3/c1-2-10-35(11-3-1)53-55-47(38-17-6-16-36(26-38)41-27-37-12-4-5-21-46(37)54-31-41)30-48(56-53)40-28-39-25-24-34-14-8-19-43-42-18-7-13-32-22-23-33-15-9-20-44(51(33)49(32)42)45(29-40)52(39)50(34)43/h1-31H/b43-42-,45-44-.

What are the key properties of 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline?

3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline has a molecular weight of 709.85 g/mol, XLogP of 14.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(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-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 167410510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).