2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline

C44H26N2 — CID 167410506

About 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline

2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline (PubChem CID 167410506) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
• PubChem CID: 167410506
• Molecular Formula: C44H26N2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5cccc6c7ccccc7c7ccccc7c7cccc4c7c56)cc3)nc12
• InChI: InChI=1S/C44H26N2/c1-3-12-34-32(10-1)33-11-2-4-13-35(33)37-15-6-16-38-39(26-31-8-5-14-36(34)41(31)42(37)38)27-17-19-28(20-18-27)40-24-23-30-22-21-29-9-7-25-45-43(29)44(30)46-40/h1-26H/b33-32-,36-34-,37-35-
• InChIKey: CFXNKALKZCXINX-QYYXDQJJSA-N
• XLogP: 11.88
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	11.88
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 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline (CID 167410506) is 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5cccc6c7ccccc7c7ccccc7c7cccc4c7c56)cc3)nc12.

What is the InChIKey of 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline?

The InChIKey is CFXNKALKZCXINX-QYYXDQJJSA-N. The full InChI is InChI=1S/C44H26N2/c1-3-12-34-32(10-1)33-11-2-4-13-35(33)37-15-6-16-38-39(26-31-8-5-14-36(34)41(31)42(37)38)27-17-19-28(20-18-27)40-24-23-30-22-21-29-9-7-25-45-43(29)44(30)46-40/h1-26H/b33-32-,36-34-,37-35-.

What are the key properties of 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline?

2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline has a molecular weight of 582.71 g/mol, XLogP of 11.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 167410506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).