1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene

C35H32O4S2Se — CID 57359431

IUPAC1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene
SMILESCCCCC(=C(C=C(C#Cc1ccccc1)S(=O)(=O)c1ccccc1)[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H32O4S2Se/c1-3-4-20-34(41(38,39)31-24-21-28(2)22-25-31)35(42-33-18-12-7-13-19-33)27-32(26-23-29-14-8-5-9-15-29)40(36,37)30-16-10-6-11-17-30/h5-19,21-22,24-25,27H,3-4,20H2,1-2H3
InChIKeyCPJSZZZRCVDFCR-UHFFFAOYSA-N
MW659.73 g/mol
LogP6.61
Rot. Bonds10

About 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene

1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene (PubChem CID 57359431) has the molecular formula C35H32O4S2Se and a molecular weight of 659.73 g/mol. Its IUPAC name is 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene
PubChem CID57359431
Molecular FormulaC35H32O4S2Se
Molecular Weight659.73 g/mol
Exact Mass660.09
IUPAC Name1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene
SMILESCCCCC(=C(C=C(C#Cc1ccccc1)S(=O)(=O)c1ccccc1)[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H32O4S2Se/c1-3-4-20-34(41(38,39)31-24-21-28(2)22-25-31)35(42-33-18-12-7-13-19-33)27-32(26-23-29-14-8-5-9-15-29)40(36,37)30-16-10-6-11-17-30/h5-19,21-22,24-25,27H,3-4,20H2,1-2H3
InChIKeyCPJSZZZRCVDFCR-UHFFFAOYSA-N
XLogP6.61
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-phenylselanylhept-2-en-3-yl] 4-methylbenzenesulfonate
CID 134932595
(Z)-2-(4-methylphenyl)sulfonyl-1-phenyl-3-phenylselanyloct-2-en-1-ol
CID 101184791
(Z)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenyl-1-phenylselanylhex-1-en-3-ol
CID 11005584
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
[(Z)-3-butyl-4-(2-phenylethynyl)oct-3-en-1-ynyl]benzene
CID 10925864
1-methyl-4-[(Z)-1-phenyl-2-phenylselanylethenyl]sulfonylbenzene
CID 134936070
N-diphenylphosphoryl-1-(4-methylphenyl)sulfonylhexan-1-imine
CID 123625875
(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227650
1-[(2Z)-1,3-diphenylhexa-2,5-dien-2-yl]sulfonyl-4-methylbenzene
CID 101475370
[(Z)-4-methyl-1-phenyloct-3-en-1-yn-3-yl]benzene
CID 102375518

Frequently Asked Questions

What is the IUPAC name of 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene (CID 57359431) is 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene is CCCCC(=C(C=C(C#Cc1ccccc1)S(=O)(=O)c1ccccc1)[Se]c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene?
The InChIKey is CPJSZZZRCVDFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O4S2Se/c1-3-4-20-34(41(38,39)31-24-21-28(2)22-25-31)35(42-33-18-12-7-13-19-33)27-32(26-23-29-14-8-5-9-15-29)40(36,37)30-16-10-6-11-17-30/h5-19,21-22,24-25,27H,3-4,20H2,1-2H3.
What are the key properties of 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene?
1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene has a molecular weight of 659.73 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(benzenesulfonyl)-10-phenyl-6-phenylselanyldeca-5,7-dien-9-yn-5-yl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 57359431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).