benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one

C252H249F3O35S2 — CID 158699521

IUPACbenzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one
SMILESCC(C)=O.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.Cc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C(F)(F)F)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C33H29F3O4.C30H26O6S.C30H26O4S.C18H14.2C15H14O2.C12H10.8C10H12O2.C10H8.C6H6.C3H6O/c1-20-6-8-24(18-22(20)3)30(37)39-28-14-10-26(11-15-28)32(5,33(34,35)36)27-12-16-29(17-13-27)40-31(38)25-9-7-21(2)23(4)19-25;1-19-5-7-23(17-21(19)3)29(31)35-25-9-13-27(14-10-25)37(33,34)28-15-11-26(12-16-28)36-30(32)24-8-6-20(2)22(4)18-24;1-19-5-7-23(17-21(19)3)29(31)33-25-9-13-27(14-10-25)35-28-15-11-26(12-16-28)34-30(32)24-8-6-20(2)22(4)18-24;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-11-8-9-13(10-12(11)2)15(16)17-14-6-4-3-5-7-14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8*1-7-4-5-9(6-8(7)2)10(11)12-3;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;1-3(2)4/h6-19H,1-5H3;5-18H,1-4H3;5-18H,1-4H3;1-14H;2*3-10H,1-2H3;1-10H;8*4-6H,1-3H3;1-8H;1-6H;1-2H3
InChIKeyIHJBLCSWLFPRJH-UHFFFAOYSA-N
MW3958.86 g/mol
LogP59.19
Rot. Bonds33

About benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one

benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one (PubChem CID 158699521) has the molecular formula C252H249F3O35S2 and a molecular weight of 3958.86 g/mol. Its IUPAC name is benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one.

Molecular Properties

Compound Namebenzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one
PubChem CID158699521
Molecular FormulaC252H249F3O35S2
Molecular Weight3958.86 g/mol
Exact Mass3955.71
IUPAC Namebenzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one
SMILESCC(C)=O.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.Cc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C(F)(F)F)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C33H29F3O4.C30H26O6S.C30H26O4S.C18H14.2C15H14O2.C12H10.8C10H12O2.C10H8.C6H6.C3H6O/c1-20-6-8-24(18-22(20)3)30(37)39-28-14-10-26(11-15-28)32(5,33(34,35)36)27-12-16-29(17-13-27)40-31(38)25-9-7-21(2)23(4)19-25;1-19-5-7-23(17-21(19)3)29(31)35-25-9-13-27(14-10-25)37(33,34)28-15-11-26(12-16-28)36-30(32)24-8-6-20(2)22(4)18-24;1-19-5-7-23(17-21(19)3)29(31)33-25-9-13-27(14-10-25)35-28-15-11-26(12-16-28)34-30(32)24-8-6-20(2)22(4)18-24;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-11-8-9-13(10-12(11)2)15(16)17-14-6-4-3-5-7-14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8*1-7-4-5-9(6-8(7)2)10(11)12-3;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;1-3(2)4/h6-19H,1-5H3;5-18H,1-4H3;5-18H,1-4H3;1-14H;2*3-10H,1-2H3;1-10H;8*4-6H,1-3H3;1-8H;1-6H;1-2H3
InChIKeyIHJBLCSWLFPRJH-UHFFFAOYSA-N
XLogP59.19
TPSA472.01 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms292
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003958.86
LogP ≤ 559.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one with MolForge

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Related Compounds

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[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one?
The IUPAC name of benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one (CID 158699521) is benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one.
What is the SMILES notation for benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one?
The canonical SMILES for benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one is CC(C)=O.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.COC(=O)c1ccc(C)c(C)c1.Cc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)C(F)(F)F)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccc(Sc3ccc(OC(=O)c4ccc(C)c(C)c4)cc3)cc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.Cc1ccc(C(=O)Oc2ccccc2)cc1C.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one?
The InChIKey is IHJBLCSWLFPRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3O4.C30H26O6S.C30H26O4S.C18H14.2C15H14O2.C12H10.8C10H12O2.C10H8.C6H6.C3H6O/c1-20-6-8-24(18-22(20)3)30(37)39-28-14-10-26(11-15-28)32(5,33(34,35)36)27-12-16-29(17-13-27)40-31(38)25-9-7-21(2)23(4)19-25;1-19-5-7-23(17-21(19)3)29(31)35-25-9-13-27(14-10-25)37(33,34)28-15-11-26(12-16-28)36-30(32)24-8-6-20(2)22(4)18-24;1-19-5-7-23(17-21(19)3)29(31)33-25-9-13-27(14-10-25)35-28-15-11-26(12-16-28)34-30(32)24-8-6-20(2)22(4)18-24;1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;2*1-11-8-9-13(10-12(11)2)15(16)17-14-6-4-3-5-7-14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8*1-7-4-5-9(6-8(7)2)10(11)12-3;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;1-3(2)4/h6-19H,1-5H3;5-18H,1-4H3;5-18H,1-4H3;1-14H;2*3-10H,1-2H3;1-10H;8*4-6H,1-3H3;1-8H;1-6H;1-2H3.
What are the key properties of benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one?
benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one has a molecular weight of 3958.86 g/mol, XLogP of 59.19, 33 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1'-biphenyl;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfanylphenyl] 3,4-dimethylbenzoate;[4-[4-(3,4-dimethylbenzoyl)oxyphenyl]sulfonylphenyl] 3,4-dimethylbenzoate;[4-[2-[4-(3,4-dimethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 3,4-dimethylbenzoate;1,4-diphenylbenzene;octakis(methyl 3,4-dimethylbenzoate);naphthalene;bis(phenyl 3,4-dimethylbenzoate);propan-2-one is sourced from PubChem (CID 158699521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).