bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal

C58H61Cl4O4PS3 — CID 160827381

IUPACbis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal
SMILESC#CCCC/C=C/c1ccc(Cl)cc1.C#CCCCC=O.CC(=O)C#CCCC/C=C/c1ccc(Cl)cc1.CC(=O)c1c2c(cc3ccc(Cl)cc13)CCC2.CP(C)(=O)Cc1ccc(Cl)cc1.S=S=S
InChIInChI=1S/C15H13ClO.C15H15ClO.C13H13Cl.C9H12ClOP.C6H8O.S3/c1-9(17)15-13-4-2-3-10(13)7-11-5-6-12(16)8-14(11)15;1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-12(2,11)7-8-3-5-9(10)6-4-8;1-2-3-4-5-6-7;1-3-2/h5-8H,2-4H2,1H3;6,8-12H,2-4H2,1H3;1,6-11H,3-5H2;3-6H,7H2,1-2H3;1,6H,3-5H2;/b;8-6+;7-6+;;;
InChIKeySGIZYMGLIWSSAA-NIIQXRNUSA-N
MW1091.11 g/mol
LogP16.90
Rot. Bonds14

About bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal

bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal (PubChem CID 160827381) has the molecular formula C58H61Cl4O4PS3 and a molecular weight of 1091.11 g/mol. Its IUPAC name is bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal.

Molecular Properties

Compound Namebis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal
PubChem CID160827381
Molecular FormulaC58H61Cl4O4PS3
Molecular Weight1091.11 g/mol
Exact Mass1088.22
IUPAC Namebis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal
SMILESC#CCCC/C=C/c1ccc(Cl)cc1.C#CCCCC=O.CC(=O)C#CCCC/C=C/c1ccc(Cl)cc1.CC(=O)c1c2c(cc3ccc(Cl)cc13)CCC2.CP(C)(=O)Cc1ccc(Cl)cc1.S=S=S
InChIInChI=1S/C15H13ClO.C15H15ClO.C13H13Cl.C9H12ClOP.C6H8O.S3/c1-9(17)15-13-4-2-3-10(13)7-11-5-6-12(16)8-14(11)15;1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-12(2,11)7-8-3-5-9(10)6-4-8;1-2-3-4-5-6-7;1-3-2/h5-8H,2-4H2,1H3;6,8-12H,2-4H2,1H3;1,6-11H,3-5H2;3-6H,7H2,1-2H3;1,6H,3-5H2;/b;8-6+;7-6+;;;
InChIKeySGIZYMGLIWSSAA-NIIQXRNUSA-N
XLogP16.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.11
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal?
The IUPAC name of bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal (CID 160827381) is bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal.
What is the SMILES notation for bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal?
The canonical SMILES for bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal is C#CCCC/C=C/c1ccc(Cl)cc1.C#CCCCC=O.CC(=O)C#CCCC/C=C/c1ccc(Cl)cc1.CC(=O)c1c2c(cc3ccc(Cl)cc13)CCC2.CP(C)(=O)Cc1ccc(Cl)cc1.S=S=S.
What is the InChIKey of bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal?
The InChIKey is SGIZYMGLIWSSAA-NIIQXRNUSA-N. The full InChI is InChI=1S/C15H13ClO.C15H15ClO.C13H13Cl.C9H12ClOP.C6H8O.S3/c1-9(17)15-13-4-2-3-10(13)7-11-5-6-12(16)8-14(11)15;1-13(17)7-5-3-2-4-6-8-14-9-11-15(16)12-10-14;1-2-3-4-5-6-7-12-8-10-13(14)11-9-12;1-12(2,11)7-8-3-5-9(10)6-4-8;1-2-3-4-5-6-7;1-3-2/h5-8H,2-4H2,1H3;6,8-12H,2-4H2,1H3;1,6-11H,3-5H2;3-6H,7H2,1-2H3;1,6H,3-5H2;/b;8-6+;7-6+;;;.
What are the key properties of bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal?
bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal has a molecular weight of 1091.11 g/mol, XLogP of 16.90, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(sulfanylidene)-λ4-sulfane;1-(6-chloro-2,3-dihydro-1H-cyclopenta[b]naphthalen-4-yl)ethanone;1-chloro-4-(dimethylphosphorylmethyl)benzene;1-chloro-4-[(E)-hept-1-en-6-ynyl]benzene;(E)-9-(4-chlorophenyl)non-8-en-3-yn-2-one;hex-5-ynal is sourced from PubChem (CID 160827381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).