benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate

C45H38I4O6S — CID 135173066

IUPACbenzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate
SMILESCc1cc(C(C)(c2ccc(C(C)(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(SC(=O)OCc4ccccc4)c3)cc2)c2cc(C)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C45H38I4O6S/c1-24-15-30(18-34(46)39(24)50)44(4,31-16-25(2)40(51)35(47)19-31)28-11-13-29(14-12-28)45(5,32-17-26(3)41(52)36(48)20-32)33-21-37(49)42(53)38(22-33)56-43(54)55-23-27-9-7-6-8-10-27/h6-22,50-53H,23H2,1-5H3
InChIKeyHVPJPZMOTGTQFU-UHFFFAOYSA-N
MW1214.48 g/mol
LogP12.99
Rot. Bonds9

About benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate

benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate (PubChem CID 135173066) has the molecular formula C45H38I4O6S and a molecular weight of 1214.48 g/mol. Its IUPAC name is benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate.

Molecular Properties

Compound Namebenzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate
PubChem CID135173066
Molecular FormulaC45H38I4O6S
Molecular Weight1214.48 g/mol
Exact Mass1213.86
IUPAC Namebenzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate
SMILESCc1cc(C(C)(c2ccc(C(C)(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(SC(=O)OCc4ccccc4)c3)cc2)c2cc(C)c(O)c(I)c2)cc(I)c1O
InChIInChI=1S/C45H38I4O6S/c1-24-15-30(18-34(46)39(24)50)44(4,31-16-25(2)40(51)35(47)19-31)28-11-13-29(14-12-28)45(5,32-17-26(3)41(52)36(48)20-32)33-21-37(49)42(53)38(22-33)56-43(54)55-23-27-9-7-6-8-10-27/h6-22,50-53H,23H2,1-5H3
InChIKeyHVPJPZMOTGTQFU-UHFFFAOYSA-N
XLogP12.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.48
LogP ≤ 512.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-[3,5-bis(4-hydroxy-3,5-diiodophenyl)-3-(4-hydroxy-3-iodo-5-methylphenyl)pentyl]-2-hydroxy-3-iodobenzoate
CID 134270988
1,1-diphenylethylbenzene;2-phenylmethoxyprop-2-enamide
CID 174883797
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
CID 126006102
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727

Frequently Asked Questions

What is the IUPAC name of benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate?
The IUPAC name of benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate (CID 135173066) is benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate.
What is the SMILES notation for benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate?
The canonical SMILES for benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate is Cc1cc(C(C)(c2ccc(C(C)(c3cc(C)c(O)c(I)c3)c3cc(I)c(O)c(SC(=O)OCc4ccccc4)c3)cc2)c2cc(C)c(O)c(I)c2)cc(I)c1O.
What is the InChIKey of benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate?
The InChIKey is HVPJPZMOTGTQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38I4O6S/c1-24-15-30(18-34(46)39(24)50)44(4,31-16-25(2)40(51)35(47)19-31)28-11-13-29(14-12-28)45(5,32-17-26(3)41(52)36(48)20-32)33-21-37(49)42(53)38(22-33)56-43(54)55-23-27-9-7-6-8-10-27/h6-22,50-53H,23H2,1-5H3.
What are the key properties of benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate?
benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate has a molecular weight of 1214.48 g/mol, XLogP of 12.99, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [5-[1-[4-[1,1-bis(4-hydroxy-3-iodo-5-methylphenyl)ethyl]phenyl]-1-(4-hydroxy-3-iodo-5-methylphenyl)ethyl]-2-hydroxy-3-iodophenyl]sulfanylformate is sourced from PubChem (CID 135173066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).