2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol

C55H70N4O2S2 — CID 134526598

IUPAC2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3cccc(C(C)(C)c4cc(SCCNc5ccc(NC6C=CC=CC6)cc5)cc(C(C)(C)C)c4O)c3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C55H70N4O2S2/c1-37(36-63-50-32-38(2)31-47(52(50)61)53(3,4)5)27-28-56-40-19-25-44(26-20-40)59-45-18-14-15-39(33-45)55(9,10)49-35-46(34-48(51(49)60)54(6,7)8)62-30-29-57-41-21-23-43(24-22-41)58-42-16-12-11-13-17-42/h11-16,18-26,31-35,37,42,56-61H,17,27-30,36H2,1-10H3
InChIKeyWVTXSRIQXAKLCV-UHFFFAOYSA-N
MW883.32 g/mol
LogP14.80
Rot. Bonds18

About 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol

2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol (PubChem CID 134526598) has the molecular formula C55H70N4O2S2 and a molecular weight of 883.32 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol
PubChem CID134526598
Molecular FormulaC55H70N4O2S2
Molecular Weight883.32 g/mol
Exact Mass882.49
IUPAC Name2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3cccc(C(C)(C)c4cc(SCCNc5ccc(NC6C=CC=CC6)cc5)cc(C(C)(C)C)c4O)c3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C55H70N4O2S2/c1-37(36-63-50-32-38(2)31-47(52(50)61)53(3,4)5)27-28-56-40-19-25-44(26-20-40)59-45-18-14-15-39(33-45)55(9,10)49-35-46(34-48(51(49)60)54(6,7)8)62-30-29-57-41-21-23-43(24-22-41)58-42-16-12-11-13-17-42/h11-16,18-26,31-35,37,42,56-61H,17,27-30,36H2,1-10H3
InChIKeyWVTXSRIQXAKLCV-UHFFFAOYSA-N
XLogP14.80
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.32
LogP ≤ 514.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol (CID 134526598) is 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol is Cc1cc(SCC(C)CCNc2ccc(Nc3cccc(C(C)(C)c4cc(SCCNc5ccc(NC6C=CC=CC6)cc5)cc(C(C)(C)C)c4O)c3)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol?
The InChIKey is WVTXSRIQXAKLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N4O2S2/c1-37(36-63-50-32-38(2)31-47(52(50)61)53(3,4)5)27-28-56-40-19-25-44(26-20-40)59-45-18-14-15-39(33-45)55(9,10)49-35-46(34-48(51(49)60)54(6,7)8)62-30-29-57-41-21-23-43(24-22-41)58-42-16-12-11-13-17-42/h11-16,18-26,31-35,37,42,56-61H,17,27-30,36H2,1-10H3.
What are the key properties of 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol?
2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol has a molecular weight of 883.32 g/mol, XLogP of 14.80, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[4-[3-[2-[3-tert-butyl-5-[2-[4-(cyclohexa-2,4-dien-1-ylamino)anilino]ethylsulfanyl]-2-hydroxyphenyl]propan-2-yl]anilino]anilino]-2-methylbutyl]sulfanyl-4-methylphenol is sourced from PubChem (CID 134526598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).