azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline

C24H18Cl2N4 — CID 158316901

IUPACazane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline
SMILESCC#CC#CC#CC#CC#CCCl.Clc1ccc2ccc3cccnc3c2n1.N.N
InChIInChI=1S/C12H7ClN2.C12H5Cl.2H3N/c13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-2-3-4-5-6-7-8-9-10-11-12-13;;/h1-7H;12H2,1H3;2*1H3
InChIKeyRDRSEVVYTYHALE-UHFFFAOYSA-N
MW433.34 g/mol
LogP5.02
Rot. Bonds

About azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline

azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline (PubChem CID 158316901) has the molecular formula C24H18Cl2N4 and a molecular weight of 433.34 g/mol. Its IUPAC name is azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline.

Molecular Properties

Compound Nameazane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline
PubChem CID158316901
Molecular FormulaC24H18Cl2N4
Molecular Weight433.34 g/mol
Exact Mass432.09
IUPAC Nameazane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline
SMILESCC#CC#CC#CC#CC#CCCl.Clc1ccc2ccc3cccnc3c2n1.N.N
InChIInChI=1S/C12H7ClN2.C12H5Cl.2H3N/c13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-2-3-4-5-6-7-8-9-10-11-12-13;;/h1-7H;12H2,1H3;2*1H3
InChIKeyRDRSEVVYTYHALE-UHFFFAOYSA-N
XLogP5.02
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline?
The IUPAC name of azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline (CID 158316901) is azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline.
What is the SMILES notation for azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline?
The canonical SMILES for azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline is CC#CC#CC#CC#CC#CCCl.Clc1ccc2ccc3cccnc3c2n1.N.N.
What is the InChIKey of azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline?
The InChIKey is RDRSEVVYTYHALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2.C12H5Cl.2H3N/c13-10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;1-2-3-4-5-6-7-8-9-10-11-12-13;;/h1-7H;12H2,1H3;2*1H3.
What are the key properties of azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline?
azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline has a molecular weight of 433.34 g/mol, XLogP of 5.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-chlorododeca-2,4,6,8,10-pentayne;2-chloro-1,10-phenanthroline is sourced from PubChem (CID 158316901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).