2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol

C46H44N6O2S3 — CID 154974006

IUPAC2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
SMILESCc1cc(-n2nc3ccc(Sc4ccc(Sc5ccc(Sc6ccc7nn(-c8cc(C)cc(C(C)(C)C)c8O)nc7c6)cc5)cc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H44N6O2S3/c1-27-21-35(45(3,4)5)43(53)41(23-27)51-47-37-19-17-33(25-39(37)49-51)56-31-13-9-29(10-14-31)55-30-11-15-32(16-12-30)57-34-18-20-38-40(26-34)50-52(48-38)42-24-28(2)22-36(44(42)54)46(6,7)8/h9-26,53-54H,1-8H3
InChIKeyVWJQJHMMJOPTMM-UHFFFAOYSA-N
MW809.10 g/mol
LogP12.23
Rot. Bonds8

About 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol

2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol (PubChem CID 154974006) has the molecular formula C46H44N6O2S3 and a molecular weight of 809.10 g/mol. Its IUPAC name is 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
PubChem CID154974006
Molecular FormulaC46H44N6O2S3
Molecular Weight809.10 g/mol
Exact Mass808.27
IUPAC Name2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
SMILESCc1cc(-n2nc3ccc(Sc4ccc(Sc5ccc(Sc6ccc7nn(-c8cc(C)cc(C(C)(C)C)c8O)nc7c6)cc5)cc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C46H44N6O2S3/c1-27-21-35(45(3,4)5)43(53)41(23-27)51-47-37-19-17-33(25-39(37)49-51)56-31-13-9-29(10-14-31)55-30-11-15-32(16-12-30)57-34-18-20-38-40(26-34)50-52(48-38)42-24-28(2)22-36(44(42)54)46(6,7)8/h9-26,53-54H,1-8H3
InChIKeyVWJQJHMMJOPTMM-UHFFFAOYSA-N
XLogP12.23
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.10
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]phenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol
CID 163427262
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]butan-2-one
CID 160551530
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
CID 154691891
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol;uranium;vanadium
CID 159773786
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole-5-carbonitrile
CID 87404105
2-tert-butyl-6-[5-(4-hydroxyanilino)benzotriazol-2-yl]-4-methylphenol
CID 164776488
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204972
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(trideuteriomethyl)phenol
CID 139026087

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol (CID 154974006) is 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol is Cc1cc(-n2nc3ccc(Sc4ccc(Sc5ccc(Sc6ccc7nn(-c8cc(C)cc(C(C)(C)C)c8O)nc7c6)cc5)cc4)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol?
The InChIKey is VWJQJHMMJOPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O2S3/c1-27-21-35(45(3,4)5)43(53)41(23-27)51-47-37-19-17-33(25-39(37)49-51)56-31-13-9-29(10-14-31)55-30-11-15-32(16-12-30)57-34-18-20-38-40(26-34)50-52(48-38)42-24-28(2)22-36(44(42)54)46(6,7)8/h9-26,53-54H,1-8H3.
What are the key properties of 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol?
2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol has a molecular weight of 809.10 g/mol, XLogP of 12.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[5-[4-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzotriazol-2-yl]-4-methylphenol is sourced from PubChem (CID 154974006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).