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]-2,6-diphenylpyrimidine

C50H30N2 — CID 167412739

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)phenyl]-2,6-diphenylpyrimidine

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]-2,6-diphenylpyrimidine (PubChem CID 167412739) has the molecular formula C50H30N2 and a molecular weight of 658.80 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)phenyl]-2,6-diphenylpyrimidine.

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)phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 167412739
• Molecular Formula: C50H30N2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.24
• 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)phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C50H30N2/c1-3-10-32(11-4-1)44-30-45(52-50(51-44)37-12-5-2-6-13-37)33-22-20-31(21-23-33)39-28-38-27-26-36-15-8-18-41-40-17-7-14-34-24-25-35-16-9-19-42(48(35)46(34)40)43(29-39)49(38)47(36)41/h1-30H/b41-40-,43-42-
• InChIKey: PQTPXGNUVJYJLU-NBERVTRZSA-N
• XLogP: 13.50
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	13.50
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-(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]-2,6-diphenylpyrimidine?

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)phenyl]-2,6-diphenylpyrimidine (CID 167412739) 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)phenyl]-2,6-diphenylpyrimidine.

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)phenyl]-2,6-diphenylpyrimidine?

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)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)nc(-c3ccccc3)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)phenyl]-2,6-diphenylpyrimidine?

The InChIKey is PQTPXGNUVJYJLU-NBERVTRZSA-N. The full InChI is InChI=1S/C50H30N2/c1-3-10-32(11-4-1)44-30-45(52-50(51-44)37-12-5-2-6-13-37)33-22-20-31(21-23-33)39-28-38-27-26-36-15-8-18-41-40-17-7-14-34-24-25-35-16-9-19-42(48(35)46(34)40)43(29-39)49(38)47(36)41/h1-30H/b41-40-,43-42-.

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)phenyl]-2,6-diphenylpyrimidine?

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]-2,6-diphenylpyrimidine has a molecular weight of 658.80 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 167412739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).