1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene

C56H58F2O11S2 — CID 90730992

IUPAC1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene
SMILESCC(=O)c1cc(-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1-c1ccc(C(=O)c2ccc(F)cc2)cc1.CS(=O)(O)(O)CC1CCCO1.CS(=O)(O)(O)CC1CCCO1.c1ccc2ccccc2c1
InChIInChI=1S/C34H22F2O3.C10H8.2C6H14O4S/c1-21(37)32-20-28(22-2-6-24(7-3-22)33(38)26-10-15-29(35)16-11-26)14-19-31(32)23-4-8-25(9-5-23)34(39)27-12-17-30(36)18-13-27;1-2-6-10-8-4-3-7-9(10)5-1;2*1-11(7,8,9)5-6-3-2-4-10-6/h2-20H,1H3;1-8H;2*6H,2-5H2,1H3,(H2,7,8,9)
InChIKeyZAVNOTCWIGBJJI-UHFFFAOYSA-N
MW1009.20 g/mol
LogP11.93
Rot. Bonds11

About 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene

1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene (PubChem CID 90730992) has the molecular formula C56H58F2O11S2 and a molecular weight of 1009.20 g/mol. Its IUPAC name is 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene.

Molecular Properties

Compound Name1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene
PubChem CID90730992
Molecular FormulaC56H58F2O11S2
Molecular Weight1009.20 g/mol
Exact Mass1008.34
IUPAC Name1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene
SMILESCC(=O)c1cc(-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1-c1ccc(C(=O)c2ccc(F)cc2)cc1.CS(=O)(O)(O)CC1CCCO1.CS(=O)(O)(O)CC1CCCO1.c1ccc2ccccc2c1
InChIInChI=1S/C34H22F2O3.C10H8.2C6H14O4S/c1-21(37)32-20-28(22-2-6-24(7-3-22)33(38)26-10-15-29(35)16-11-26)14-19-31(32)23-4-8-25(9-5-23)34(39)27-12-17-30(36)18-13-27;1-2-6-10-8-4-3-7-9(10)5-1;2*1-11(7,8,9)5-6-3-2-4-10-6/h2-20H,1H3;1-8H;2*6H,2-5H2,1H3,(H2,7,8,9)
InChIKeyZAVNOTCWIGBJJI-UHFFFAOYSA-N
XLogP11.93
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.20
LogP ≤ 511.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone
CID 58769516
1-[2-(4-fluorophenyl)-5-methoxyphenyl]ethanone
CID 175647071
3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51854999
[3,4-bis(4-fluorophenyl)phenyl]-phenylmethanone
CID 46188813
1-[5-fluoro-2-(4-methylphenyl)phenyl]ethanone
CID 175647024
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
(4-acetylphenyl) 2-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 27147014
2-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)-N-phenylacetamide
CID 110753047
(2,2-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrrol-2-yl]methanone
CID 122584860
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 42915833
[4-[3-[4-[6,8-bis(3-methylbutyl)naphthalen-2-yl]oxy-3-(3-methylbutyl)benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769595
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene?
The IUPAC name of 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene (CID 90730992) is 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene.
What is the SMILES notation for 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene?
The canonical SMILES for 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene is CC(=O)c1cc(-c2ccc(C(=O)c3ccc(F)cc3)cc2)ccc1-c1ccc(C(=O)c2ccc(F)cc2)cc1.CS(=O)(O)(O)CC1CCCO1.CS(=O)(O)(O)CC1CCCO1.c1ccc2ccccc2c1.
What is the InChIKey of 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene?
The InChIKey is ZAVNOTCWIGBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2O3.C10H8.2C6H14O4S/c1-21(37)32-20-28(22-2-6-24(7-3-22)33(38)26-10-15-29(35)16-11-26)14-19-31(32)23-4-8-25(9-5-23)34(39)27-12-17-30(36)18-13-27;1-2-6-10-8-4-3-7-9(10)5-1;2*1-11(7,8,9)5-6-3-2-4-10-6/h2-20H,1H3;1-8H;2*6H,2-5H2,1H3,(H2,7,8,9).
What are the key properties of 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene?
1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene has a molecular weight of 1009.20 g/mol, XLogP of 11.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis[4-(4-fluorobenzoyl)phenyl]phenyl]ethanone;bis(dihydroxy-methyl-oxo-(oxolan-2-ylmethyl)-λ6-sulfane);naphthalene is sourced from PubChem (CID 90730992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).