4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine

C55H33N3 — CID 167411163

About 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine

4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine (PubChem CID 167411163) has the molecular formula C55H33N3 and a molecular weight of 735.89 g/mol. Its IUPAC name is 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine
• PubChem CID: 167411163
• Molecular Formula: C55H33N3
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.27
• IUPAC Name: 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3cccnc3)n2)cc1
• InChI: InChI=1S/C55H33N3/c1-2-8-41(9-3-1)55-57-49(32-50(58-55)43-13-7-29-56-33-43)37-23-21-35(22-24-37)34-17-19-36(20-18-34)44-30-42-28-27-40-11-5-15-46-45-14-4-10-38-25-26-39-12-6-16-47(53(39)51(38)45)48(31-44)54(42)52(40)46/h1-33H/b46-45-,48-47-
• InChIKey: FSMDIIJGGHJLGP-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-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine?

The IUPAC name of 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine (CID 167411163) is 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine.

What is the SMILES notation for 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine?

The canonical SMILES for 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3cccnc3)n2)cc1.

What is the InChIKey of 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine?

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

What are the key properties of 4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine?

4-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine 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-[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)phenyl]phenyl]-2-phenyl-6-pyridin-3-ylpyrimidine is sourced from PubChem (CID 167411163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).