4,7-didodecyl-1,10-phenanthroline

C36H56N2 — CID 10098057

IUPAC4,7-didodecyl-1,10-phenanthroline
SMILESCCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCC)ccnc12
InChIInChI=1S/C36H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-37-35-33(31)25-26-34-32(28-30-38-36(34)35)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyAWRMTLNELIBJEK-UHFFFAOYSA-N
MW516.86 g/mol
LogP11.71
Rot. Bonds22

About 4,7-didodecyl-1,10-phenanthroline

4,7-didodecyl-1,10-phenanthroline (PubChem CID 10098057) has the molecular formula C36H56N2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 4,7-didodecyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-didodecyl-1,10-phenanthroline
PubChem CID10098057
Molecular FormulaC36H56N2
Molecular Weight516.86 g/mol
Exact Mass516.44
IUPAC Name4,7-didodecyl-1,10-phenanthroline
SMILESCCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCC)ccnc12
InChIInChI=1S/C36H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-37-35-33(31)25-26-34-32(28-30-38-36(34)35)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyAWRMTLNELIBJEK-UHFFFAOYSA-N
XLogP11.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-di(tridecyl)-1,10-phenanthroline
CID 5194028
4,7-dihexyl-1,10-phenanthroline
CID 10904194
4-tridecylquinolin-8-ol
CID 102274119
5-undecylquinolin-8-ol
CID 10780517
4-butyl-8-(trifluoromethyl)quinoline
CID 90717731
8-(7-methyl-1,10-phenanthrolin-4-yl)octanoic acid
CID 121355497
4-butyl-1,8-naphthyridine
CID 20689310
tri(propan-2-yloxy)-[4-[7-[4-tri(propan-2-yloxy)silylbutyl]-1,10-phenanthrolin-4-yl]butyl]silane
CID 162392866
3-ethyl-2-methyl-4-octylpyridine
CID 175330346
4,9-didodecylpicene
CID 58426566
4,9-dihexylpicene
CID 58426524
1,6-dioctadecylpyrene
CID 59510038

Frequently Asked Questions

What is the IUPAC name of 4,7-didodecyl-1,10-phenanthroline?
The IUPAC name of 4,7-didodecyl-1,10-phenanthroline (CID 10098057) is 4,7-didodecyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-didodecyl-1,10-phenanthroline?
The canonical SMILES for 4,7-didodecyl-1,10-phenanthroline is CCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCC)ccnc12.
What is the InChIKey of 4,7-didodecyl-1,10-phenanthroline?
The InChIKey is AWRMTLNELIBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-37-35-33(31)25-26-34-32(28-30-38-36(34)35)24-22-20-18-16-14-12-10-8-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of 4,7-didodecyl-1,10-phenanthroline?
4,7-didodecyl-1,10-phenanthroline has a molecular weight of 516.86 g/mol, XLogP of 11.71, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-didodecyl-1,10-phenanthroline is sourced from PubChem (CID 10098057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).