dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol

C31H28Cl2N4O2S2 — CID 159034770

IUPACdichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol
SMILESCSc1cc(C=O)nc2c1c(C)cc1cccnc12.CSc1cc(CO)nc2c1c(C)cc1cccnc12.ClCCl
InChIInChI=1S/C15H14N2OS.C15H12N2OS.CH2Cl2/c2*1-9-6-10-4-3-5-16-14(10)15-13(9)12(19-2)7-11(8-18)17-15;2-1-3/h3-7,18H,8H2,1-2H3;3-8H,1-2H3;1H2
InChIKeyJVICNIDCYPFTDS-UHFFFAOYSA-N
MW623.63 g/mol
LogP8.35
Rot. Bonds4

About dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol

dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol (PubChem CID 159034770) has the molecular formula C31H28Cl2N4O2S2 and a molecular weight of 623.63 g/mol. Its IUPAC name is dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol.

Molecular Properties

Compound Namedichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol
PubChem CID159034770
Molecular FormulaC31H28Cl2N4O2S2
Molecular Weight623.63 g/mol
Exact Mass622.10
IUPAC Namedichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol
SMILESCSc1cc(C=O)nc2c1c(C)cc1cccnc12.CSc1cc(CO)nc2c1c(C)cc1cccnc12.ClCCl
InChIInChI=1S/C15H14N2OS.C15H12N2OS.CH2Cl2/c2*1-9-6-10-4-3-5-16-14(10)15-13(9)12(19-2)7-11(8-18)17-15;2-1-3/h3-7,18H,8H2,1-2H3;3-8H,1-2H3;1H2
InChIKeyJVICNIDCYPFTDS-UHFFFAOYSA-N
XLogP8.35
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol?
The IUPAC name of dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol (CID 159034770) is dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol.
What is the SMILES notation for dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol?
The canonical SMILES for dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol is CSc1cc(C=O)nc2c1c(C)cc1cccnc12.CSc1cc(CO)nc2c1c(C)cc1cccnc12.ClCCl.
What is the InChIKey of dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol?
The InChIKey is JVICNIDCYPFTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS.C15H12N2OS.CH2Cl2/c2*1-9-6-10-4-3-5-16-14(10)15-13(9)12(19-2)7-11(8-18)17-15;2-1-3/h3-7,18H,8H2,1-2H3;3-8H,1-2H3;1H2.
What are the key properties of dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol?
dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol has a molecular weight of 623.63 g/mol, XLogP of 8.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;5-methyl-4-methylsulfanyl-1,10-phenanthroline-2-carbaldehyde;(5-methyl-4-methylsulfanyl-1,10-phenanthrolin-2-yl)methanol is sourced from PubChem (CID 159034770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).