1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

C57H56F18O7S2 — CID 91177886

IUPAC1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESCCCCCCCCOc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1cc(C)c(C(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H32O.C22H22.2C4HF9O3S/c1-2-3-4-5-6-13-22-28-26-20-18-25(19-21-26)27(23-14-9-7-10-15-23)24-16-11-8-12-17-24;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,14-21,27H,2-6,13,22H2,1H3;4-15,22H,1-3H3;2*(H,14,15,16)
InChIKeyPWEYZLRNLAFEMP-UHFFFAOYSA-N
MW1259.17 g/mol
LogP18.00
Rot. Bonds20

About 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (PubChem CID 91177886) has the molecular formula C57H56F18O7S2 and a molecular weight of 1259.17 g/mol. Its IUPAC name is 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).

Molecular Properties

Compound Name1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
PubChem CID91177886
Molecular FormulaC57H56F18O7S2
Molecular Weight1259.17 g/mol
Exact Mass1258.32
IUPAC Name1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESCCCCCCCCOc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1cc(C)c(C(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H32O.C22H22.2C4HF9O3S/c1-2-3-4-5-6-13-22-28-26-20-18-25(19-21-26)27(23-14-9-7-10-15-23)24-16-11-8-12-17-24;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,14-21,27H,2-6,13,22H2,1H3;4-15,22H,1-3H3;2*(H,14,15,16)
InChIKeyPWEYZLRNLAFEMP-UHFFFAOYSA-N
XLogP18.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.17
LogP ≤ 518.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) with MolForge

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Related Compounds

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CID 88527521
[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
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4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
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azane;pentoxybenzene;sulfuric acid
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1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 175504183
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The IUPAC name of 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (CID 91177886) is 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).
What is the SMILES notation for 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The canonical SMILES for 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is CCCCCCCCOc1ccc(C(c2ccccc2)c2ccccc2)cc1.Cc1cc(C)c(C(c2ccccc2)c2ccccc2)c(C)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The InChIKey is PWEYZLRNLAFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O.C22H22.2C4HF9O3S/c1-2-3-4-5-6-13-22-28-26-20-18-25(19-21-26)27(23-14-9-7-10-15-23)24-16-11-8-12-17-24;1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-12,14-21,27H,2-6,13,22H2,1H3;4-15,22H,1-3H3;2*(H,14,15,16).
What are the key properties of 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) has a molecular weight of 1259.17 g/mol, XLogP of 18.00, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is sourced from PubChem (CID 91177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).