4,7-di(tridecyl)-1,10-phenanthroline

C38H60N2 — CID 5194028

IUPAC4,7-di(tridecyl)-1,10-phenanthroline
SMILESCCCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCCC)ccnc12
InChIInChI=1S/C38H60N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29-31-39-37-35(33)27-28-36-34(30-32-40-38(36)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyRUCBKHOFRQBEKB-UHFFFAOYSA-N
MW544.91 g/mol
LogP12.49
Rot. Bonds24

About 4,7-di(tridecyl)-1,10-phenanthroline

4,7-di(tridecyl)-1,10-phenanthroline (PubChem CID 5194028) has the molecular formula C38H60N2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 4,7-di(tridecyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-di(tridecyl)-1,10-phenanthroline
PubChem CID5194028
Molecular FormulaC38H60N2
Molecular Weight544.91 g/mol
Exact Mass544.48
IUPAC Name4,7-di(tridecyl)-1,10-phenanthroline
SMILESCCCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCCC)ccnc12
InChIInChI=1S/C38H60N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29-31-39-37-35(33)27-28-36-34(30-32-40-38(36)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3
InChIKeyRUCBKHOFRQBEKB-UHFFFAOYSA-N
XLogP12.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 512.49
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-didodecyl-1,10-phenanthroline
CID 10098057
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-di(tridecyl)-1,10-phenanthroline?
The IUPAC name of 4,7-di(tridecyl)-1,10-phenanthroline (CID 5194028) is 4,7-di(tridecyl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-di(tridecyl)-1,10-phenanthroline?
The canonical SMILES for 4,7-di(tridecyl)-1,10-phenanthroline is CCCCCCCCCCCCCc1ccnc2c1ccc1c(CCCCCCCCCCCCC)ccnc12.
What is the InChIKey of 4,7-di(tridecyl)-1,10-phenanthroline?
The InChIKey is RUCBKHOFRQBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29-31-39-37-35(33)27-28-36-34(30-32-40-38(36)37)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-32H,3-26H2,1-2H3.
What are the key properties of 4,7-di(tridecyl)-1,10-phenanthroline?
4,7-di(tridecyl)-1,10-phenanthroline has a molecular weight of 544.91 g/mol, XLogP of 12.49, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(tridecyl)-1,10-phenanthroline is sourced from PubChem (CID 5194028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).