1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene

C222H191F3O5S — CID 157220908

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene
SMILESC1CCC2CCCCC2C1.C1CCCCC1.CC(C)(c1ccccc1)c1ccccc1.CC(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.OC(c1ccccc1)c1ccccc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)-c1ccccc1C2(c1ccc2ccccc2c1)c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C33H22.C25H18.C20H12.C20H14.C15H13F3.C15H16.C13H12O.C13H10O.C12H10O2S.C12H10O.C12H10.C10H18.C10H8.C6H12.C6H6/c1-3-11-25-21-27(19-17-23(25)9-1)33(28-20-18-24-10-2-4-12-26(24)22-28)31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;1-3-11-19(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;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-14(15(16,17)18,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-22H;1-18H;1-12H;1-14H;2-11H,1H3;3-12H,1-2H3;1-10,13-14H;1-10H;1-10H;1-10H;1-10H;9-10H,1-8H2;1-8H;1-6H2;1-6H
InChIKeyASZCEMRSMHTAFE-UHFFFAOYSA-N
MW3028.03 g/mol
LogP59.64
Rot. Bonds18

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene (PubChem CID 157220908) has the molecular formula C222H191F3O5S and a molecular weight of 3028.03 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene
PubChem CID157220908
Molecular FormulaC222H191F3O5S
Molecular Weight3028.03 g/mol
Exact Mass3025.44
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene
SMILESC1CCC2CCCCC2C1.C1CCCCC1.CC(C)(c1ccccc1)c1ccccc1.CC(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.OC(c1ccccc1)c1ccccc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)-c1ccccc1C2(c1ccc2ccccc2c1)c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C33H22.C25H18.C20H12.C20H14.C15H13F3.C15H16.C13H12O.C13H10O.C12H10O2S.C12H10O.C12H10.C10H18.C10H8.C6H12.C6H6/c1-3-11-25-21-27(19-17-23(25)9-1)33(28-20-18-24-10-2-4-12-26(24)22-28)31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;1-3-11-19(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;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-14(15(16,17)18,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-22H;1-18H;1-12H;1-14H;2-11H,1H3;3-12H,1-2H3;1-10,13-14H;1-10H;1-10H;1-10H;1-10H;9-10H,1-8H2;1-8H;1-6H2;1-6H
InChIKeyASZCEMRSMHTAFE-UHFFFAOYSA-N
XLogP59.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms231
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003028.03
LogP ≤ 559.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene with MolForge

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203
Benzene;benzenesulfonylbenzene;benzylbenzene;1,1'-biphenyl;diphenylmethanone;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;perylene;phenoxybenzene;phenylsulfanylbenzene
CID 157096595
9,9-Bis(3,4-dimethylphenyl)fluorene;3,3-bis(4-methylphenyl)-2-benzofuran-1-one;9,9-bis(4-methylphenyl)fluorene;1,3-bis[2-(4-methylphenyl)propan-2-yl]benzene;ethane;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[1-(4-methylphenyl)cyclohexyl]benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,3-xylene;1,4-xylene
CID 157167119
1,5-dimethylanthracene-9,10-dione;2,7-dimethyl-9H-fluorene;3,6-dimethyl-9H-fluorene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene;1-methyl-4-[2-(4-methylphenyl)ethyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;(4-methylphenyl) 4-methylbenzoate;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157474806
bis(3-methylphenyl)methanone;9-[bis(3-methylphenyl)methyl]-9H-fluorene;ethane;1-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-3-methylbenzene;1-methyl-3-(3-methylphenoxy)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-[2-(3-methylphenyl)propan-2-yl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene
CID 157484379
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 157496353
Benzene;benzenesulfonylbenzene;benzoic acid;benzylbenzene;1,1'-biphenyl;2,2-dimethylpropane;diphenylmethanone;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;naphthalene;phenoxybenzene;2-phenylpropan-2-ylbenzene
CID 157553618
2-(4-Butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate;bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;tert-butyl 4-butan-2-ylbenzoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tris(1,2-dimethyl-1,2-dihydroacenaphthylene);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium)
CID 157558756
Benzene;benzenesulfonylbenzene;benzylbenzene;1,1'-biphenyl;diphenylmethanone;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;naphthalene;phenoxybenzene;2-phenylpropan-2-ylbenzene
CID 157594805
Bis(4-methylphenyl)methanone;1,5-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;methane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,4-xylene
CID 157621134
Bis(2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonate);bis(1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene);4-butan-2-ylphenol;bis(1,2-dimethyl-1,2-dihydroacenaphthylene);(4-hydroxyphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 157837127

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene (CID 157220908) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene is C1CCC2CCCCC2C1.C1CCCCC1.CC(C)(c1ccccc1)c1ccccc1.CC(c1ccccc1)(c1ccccc1)C(F)(F)F.O=C(c1ccccc1)c1ccccc1.O=S(=O)(c1ccccc1)c1ccccc1.OC(c1ccccc1)c1ccccc1.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc(-c2ccccc2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1.c1ccc(Oc2ccccc2)cc1.c1ccc2c(-c3cccc4ccccc34)cccc2c1.c1ccc2c(c1)-c1ccccc1C2(c1ccc2ccccc2c1)c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene?
The InChIKey is ASZCEMRSMHTAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22.C25H18.C20H12.C20H14.C15H13F3.C15H16.C13H12O.C13H10O.C12H10O2S.C12H10O.C12H10.C10H18.C10H8.C6H12.C6H6/c1-3-11-25-21-27(19-17-23(25)9-1)33(28-20-18-24-10-2-4-12-26(24)22-28)31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;1-3-11-19(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;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20;1-14(15(16,17)18,12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1/h1-22H;1-18H;1-12H;1-14H;2-11H,1H3;3-12H,1-2H3;1-10,13-14H;1-10H;1-10H;1-10H;1-10H;9-10H,1-8H2;1-8H;1-6H2;1-6H.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene has a molecular weight of 3028.03 g/mol, XLogP of 59.64, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;benzene;benzenesulfonylbenzene;1,1'-biphenyl;cyclohexane;9,9-dinaphthalen-2-ylfluorene;9,9-diphenylfluorene;diphenylmethanol;diphenylmethanone;naphthalene;1-naphthalen-1-ylnaphthalene;perylene;phenoxybenzene;2-phenylpropan-2-ylbenzene;(1,1,1-trifluoro-2-phenylpropan-2-yl)benzene is sourced from PubChem (CID 157220908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).