2-[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)-3-pyridinyl]-1,10-phenanthroline

C45H25N3 — CID 167410703

About 2-[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)-3-pyridinyl]-1,10-phenanthroline

2-[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)-3-pyridinyl]-1,10-phenanthroline (PubChem CID 167410703) has the molecular formula C45H25N3 and a molecular weight of 607.72 g/mol. Its IUPAC name is 2-[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)-3-pyridinyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[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)-3-pyridinyl]-1,10-phenanthroline
• PubChem CID: 167410703
• Molecular Formula: C45H25N3
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.20
• IUPAC Name: 2-[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)-3-pyridinyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc3)nc12
• InChI: InChI=1S/C45H25N3/c1-5-26-12-13-27-7-3-11-36-37-24-33(23-31-17-14-28-6-2-10-35(41(28)43(31)37)34(9-1)40(26)42(27)36)38-20-19-32(25-47-38)39-21-18-30-16-15-29-8-4-22-46-44(29)45(30)48-39/h1-25H/b35-34-,37-36-
• InChIKey: ZWOJSKKVQOCURG-TWQDDVAESA-N
• XLogP: 11.87
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	11.87
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 2-[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)-3-pyridinyl]-1,10-phenanthroline?

The IUPAC name of 2-[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)-3-pyridinyl]-1,10-phenanthroline (CID 167410703) is 2-[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)-3-pyridinyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[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)-3-pyridinyl]-1,10-phenanthroline?

The canonical SMILES for 2-[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)-3-pyridinyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc3)nc12.

What is the InChIKey of 2-[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)-3-pyridinyl]-1,10-phenanthroline?

The InChIKey is ZWOJSKKVQOCURG-TWQDDVAESA-N. The full InChI is InChI=1S/C45H25N3/c1-5-26-12-13-27-7-3-11-36-37-24-33(23-31-17-14-28-6-2-10-35(41(28)43(31)37)34(9-1)40(26)42(27)36)38-20-19-32(25-47-38)39-21-18-30-16-15-29-8-4-22-46-44(29)45(30)48-39/h1-25H/b35-34-,37-36-.

What are the key properties of 2-[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)-3-pyridinyl]-1,10-phenanthroline?

2-[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)-3-pyridinyl]-1,10-phenanthroline has a molecular weight of 607.72 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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)-3-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 167410703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).