[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen

C44H46O6S — CID 157449072

IUPAC[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen
SMILESC=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C32H34O3.C12H10O3S.H2/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15;/h6-21,33H,22H2,1-5H3;3-7H,1H2,2H3;1H
InChIKeyBSORZDQSOQQCKL-UHFFFAOYSA-N
MW702.91 g/mol
LogP8.98
Rot. Bonds9

About [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen

[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen (PubChem CID 157449072) has the molecular formula C44H46O6S and a molecular weight of 702.91 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen.

Molecular Properties

Compound Name[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen
PubChem CID157449072
Molecular FormulaC44H46O6S
Molecular Weight702.91 g/mol
Exact Mass702.30
IUPAC Name[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen
SMILESC=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.[H][H]
InChIInChI=1S/C32H34O3.C12H10O3S.H2/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15;/h6-21,33H,22H2,1-5H3;3-7H,1H2,2H3;1H
InChIKeyBSORZDQSOQQCKL-UHFFFAOYSA-N
XLogP8.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
CID 58159358
2-Methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
CID 87913781
Bis(3,4-ditert-butylphenyl)methanone;1,2-ditert-butyl-4-(3,4-ditert-butylphenoxy)benzene;1,2-ditert-butyl-4-(3,4-ditert-butylphenyl)benzene;1,2-ditert-butyl-4-(3,4-ditert-butylphenyl)sulfonylbenzene;1,2-ditert-butyl-4-[2-(3,4-ditert-butylphenyl)-1,1,1-trifluoropropan-2-yl]benzene;1,2,4,5-tetratert-butylbenzene
CID 159837098
3-(4-Tert-butylphenyl)-1-(4-methoxyphenyl)thioxanthen-9-one
CID 101810212
3-(2,3-Dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)-3-(4-methoxyphenyl)-1-(2-(methylthio)phenyl)prop-2-en-1-one
CID 163184654
3-((S)-2,3-dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)-3-(4-methoxyphenyl)-1-(2-(methylsulfinyl)phenyl)prop-2-en-1-one
CID 163184655
(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
CID 164668200
4-[4-[2-[4-[1,1-bis[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-3H-indene-1-carboxylic acid
CID 162537387
1-(4-Methoxyphenyl)-4-(4-methylphenyl)thioxanthen-9-one
CID 101570376
1-(4-Methoxyphenyl)-3-(2-methylphenyl)thioxanthen-9-one
CID 101810207
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-methyl-2-(4-phenoxybenzoyl)phenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 57572605
5-[[4-[4-[4-[2-[4-[4-(4-Methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 57903573

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?
The IUPAC name of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen (CID 157449072) is [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen.
What is the SMILES notation for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?
The canonical SMILES for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen is C=C1C=Cc2c(cccc2S(C)(=O)=O)C1=O.COc1ccc(C(C)(c2ccc(OC)cc2)c2ccc(C(C)(C)c3ccc(CO)cc3)cc2)cc1.[H][H].
What is the InChIKey of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?
The InChIKey is BSORZDQSOQQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O3.C12H10O3S.H2/c1-31(2,24-8-6-23(22-33)7-9-24)25-10-12-26(13-11-25)32(3,27-14-18-29(34-4)19-15-27)28-16-20-30(35-5)21-17-28;1-8-6-7-9-10(12(8)13)4-3-5-11(9)16(2,14)15;/h6-21,33H,22H2,1-5H3;3-7H,1H2,2H3;1H.
What are the key properties of [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen?
[4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen has a molecular weight of 702.91 g/mol, XLogP of 8.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1,1-bis(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]methanol;2-methylidene-5-methylsulfonylnaphthalen-1-one;molecular hydrogen is sourced from PubChem (CID 157449072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).