2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol

C72H89NO5S4 — CID 158770069

IUPAC2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Oc1cc2ccccc2cc1Sc1c(O)ccc2ccccc12
InChIInChI=1S/C30H46O2S2.C22H29NOS.C20H14O2S/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;1-21(2,3)16-12-15(20(24)17(13-16)22(4,5)6)14-23-18-10-8-9-11-19(18)25-7;21-17-10-9-13-5-3-4-8-16(13)20(17)23-19-12-15-7-2-1-6-14(15)11-18(19)22/h15-18,31-32H,13-14H2,1-12H3;8-14,24H,1-7H3;1-12,21-22H/b;23-14+;
InChIKeyIPTGXXBTHQAPEA-BMRAXNENSA-N
MW1176.77 g/mol
LogP21.19
Rot. Bonds10

About 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol

2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol (PubChem CID 158770069) has the molecular formula C72H89NO5S4 and a molecular weight of 1176.77 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol
PubChem CID158770069
Molecular FormulaC72H89NO5S4
Molecular Weight1176.77 g/mol
Exact Mass1175.56
IUPAC Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Oc1cc2ccccc2cc1Sc1c(O)ccc2ccccc12
InChIInChI=1S/C30H46O2S2.C22H29NOS.C20H14O2S/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;1-21(2,3)16-12-15(20(24)17(13-16)22(4,5)6)14-23-18-10-8-9-11-19(18)25-7;21-17-10-9-13-5-3-4-8-16(13)20(17)23-19-12-15-7-2-1-6-14(15)11-18(19)22/h15-18,31-32H,13-14H2,1-12H3;8-14,24H,1-7H3;1-12,21-22H/b;23-14+;
InChIKeyIPTGXXBTHQAPEA-BMRAXNENSA-N
XLogP21.19
TPSA113.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.77
LogP ≤ 521.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol with MolForge

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Related Compounds

2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 137247228
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
4-tert-butyl-2-[[1-[2-[(5-tert-butyl-2-hydroxy-3-phenylsulfanylphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-phenylsulfanylphenol;copper
CID 135442203
4-methyl-2,6-bis[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 136797753
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol?
The IUPAC name of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol (CID 158770069) is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol is CC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.CSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Oc1cc2ccccc2cc1Sc1c(O)ccc2ccccc12.
What is the InChIKey of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol?
The InChIKey is IPTGXXBTHQAPEA-BMRAXNENSA-N. The full InChI is InChI=1S/C30H46O2S2.C22H29NOS.C20H14O2S/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12;1-21(2,3)16-12-15(20(24)17(13-16)22(4,5)6)14-23-18-10-8-9-11-19(18)25-7;21-17-10-9-13-5-3-4-8-16(13)20(17)23-19-12-15-7-2-1-6-14(15)11-18(19)22/h15-18,31-32H,13-14H2,1-12H3;8-14,24H,1-7H3;1-12,21-22H/b;23-14+;.
What are the key properties of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol?
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol has a molecular weight of 1176.77 g/mol, XLogP of 21.19, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol is sourced from PubChem (CID 158770069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).