benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one

C284H436F2O4S2 — CID 157116070

IUPACbenzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(F)F.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCC.CCC(C)(C)C.COC.CS(C)(=O)=O.CSC.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C25H18.C20H18.C18H20.C13H12.C10H8.18C6H6.C6H14.2C5H12.C3H6F2.C3H6O.2C3H8.C2H6O2S.C2H6O.C2H6S.28C2H6/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-10-8-4-3-7-9(10)5-1;18*1-2-4-6-5-3-1;1-5-6(2,3)4;2*1-5(2,3)4;1-3(2,4)5;1-3(2)4;2*1-3-2;1-5(2,3)4;2*1-3-2;28*1-2/h1-18H;2-16H,1H3;1-2,4-7,10-13H,3,8-9,14-15H2;1-10H,11H2;1-8H;18*1-6H;5H2,1-4H3;2*1-4H3;1-2H3;1-2H3;2*3H2,1-2H3;1-2H3;2*1-2H3;28*1-2H3
InChIKeyAHKNSOUPKUVBNV-UHFFFAOYSA-N
MW4016.74 g/mol
LogP93.78
Rot. Bonds9

About benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one

benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one (PubChem CID 157116070) has the molecular formula C284H436F2O4S2 and a molecular weight of 4016.74 g/mol. Its IUPAC name is benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one.

Molecular Properties

Compound Namebenzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one
PubChem CID157116070
Molecular FormulaC284H436F2O4S2
Molecular Weight4016.74 g/mol
Exact Mass4013.33
IUPAC Namebenzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(F)F.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCC.CCC(C)(C)C.COC.CS(C)(=O)=O.CSC.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C25H18.C20H18.C18H20.C13H12.C10H8.18C6H6.C6H14.2C5H12.C3H6F2.C3H6O.2C3H8.C2H6O2S.C2H6O.C2H6S.28C2H6/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-10-8-4-3-7-9(10)5-1;18*1-2-4-6-5-3-1;1-5-6(2,3)4;2*1-5(2,3)4;1-3(2,4)5;1-3(2)4;2*1-3-2;1-5(2,3)4;2*1-3-2;28*1-2/h1-18H;2-16H,1H3;1-2,4-7,10-13H,3,8-9,14-15H2;1-10H,11H2;1-8H;18*1-6H;5H2,1-4H3;2*1-4H3;1-2H3;1-2H3;2*3H2,1-2H3;1-2H3;2*1-2H3;28*1-2H3
InChIKeyAHKNSOUPKUVBNV-UHFFFAOYSA-N
XLogP93.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms292
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004016.74
LogP ≤ 593.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one?
The IUPAC name of benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one (CID 157116070) is benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one.
What is the SMILES notation for benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one?
The canonical SMILES for benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(F)F.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCC.CCC(C)(C)C.COC.CS(C)(=O)=O.CSC.c1ccc(C2(c3ccccc3)CCCCC2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one?
The InChIKey is AHKNSOUPKUVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18.C20H18.C18H20.C13H12.C10H8.18C6H6.C6H14.2C5H12.C3H6F2.C3H6O.2C3H8.C2H6O2S.C2H6O.C2H6S.28C2H6/c1-3-11-19(12-4-1)25(20-13-5-2-6-14-20)23-17-9-7-15-21(23)22-16-8-10-18-24(22)25;1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-4-10-16(11-5-1)18(14-8-3-9-15-18)17-12-6-2-7-13-17;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-10-8-4-3-7-9(10)5-1;18*1-2-4-6-5-3-1;1-5-6(2,3)4;2*1-5(2,3)4;1-3(2,4)5;1-3(2)4;2*1-3-2;1-5(2,3)4;2*1-3-2;28*1-2/h1-18H;2-16H,1H3;1-2,4-7,10-13H,3,8-9,14-15H2;1-10H,11H2;1-8H;18*1-6H;5H2,1-4H3;2*1-4H3;1-2H3;1-2H3;2*3H2,1-2H3;1-2H3;2*1-2H3;28*1-2H3.
What are the key properties of benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one?
benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one has a molecular weight of 4016.74 g/mol, XLogP of 93.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzylbenzene;2,2-difluoropropane;2,2-dimethylbutane;bis(2,2-dimethylpropane);1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;methoxymethane;methylsulfanylmethane;methylsulfonylmethane;naphthalene;(1-phenylcyclohexyl)benzene;propane;propan-2-one is sourced from PubChem (CID 157116070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).