2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol

C27H28N6O — CID 22035560

IUPAC2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol
SMILESC=C(C(c1cccc2n[nH]nc12)c1cccc2n[nH]nc12)C(C)(C)C(C)(C)c1ccccc1O
InChIInChI=1S/C27H28N6O/c1-16(26(2,3)27(4,5)19-12-6-7-15-22(19)34)23(17-10-8-13-20-24(17)30-32-28-20)18-11-9-14-21-25(18)31-33-29-21/h6-15,23,34H,1H2,2-5H3,(H,28,30,32)(H,29,31,33)
InChIKeyLYVZHNATXUMRML-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.63
Rot. Bonds6

About 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol

2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol (PubChem CID 22035560) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol
PubChem CID22035560
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol
SMILESC=C(C(c1cccc2n[nH]nc12)c1cccc2n[nH]nc12)C(C)(C)C(C)(C)c1ccccc1O
InChIInChI=1S/C27H28N6O/c1-16(26(2,3)27(4,5)19-12-6-7-15-22(19)34)23(17-10-8-13-20-24(17)30-32-28-20)18-11-9-14-21-25(18)31-33-29-21/h6-15,23,34H,1H2,2-5H3,(H,28,30,32)(H,29,31,33)
InChIKeyLYVZHNATXUMRML-UHFFFAOYSA-N
XLogP5.63
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bisoctrizole
CID 3571576
Methylenebis-benzotriazolyl tetramethylbutylphenol
CID 121513955
3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol
CID 67009973
2-Hydroxyphenylbenzotriazole
CID 135828212
Hydroxyphenylbenzotriazole
CID 135976854
6-(2,3,3-Trimethylpentan-2-yl)-10,11,12,22,23,24-hexazahexacyclo[16.7.0.02,7.08,16.09,13.021,25]pentacosa-1(18),2,4,6,8(16),9,12,14,19,21,24-undecaen-3-ol
CID 136413769
2-(Benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
CID 9807489
2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-methylphenol]
CID 9825602
2-[4-Nonyl-2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-6-propan-2-ylphenol
CID 17972535
2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 22268896
2-(5-Fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 22664372
2-(Benzotriazol-2-yl)-6-[1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]octyl]-4-methylphenol
CID 23508614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol?
The IUPAC name of 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol (CID 22035560) is 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol.
What is the SMILES notation for 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol?
The canonical SMILES for 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol is C=C(C(c1cccc2n[nH]nc12)c1cccc2n[nH]nc12)C(C)(C)C(C)(C)c1ccccc1O.
What is the InChIKey of 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol?
The InChIKey is LYVZHNATXUMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-16(26(2,3)27(4,5)19-12-6-7-15-22(19)34)23(17-10-8-13-20-24(17)30-32-28-20)18-11-9-14-21-25(18)31-33-29-21/h6-15,23,34H,1H2,2-5H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol?
2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol has a molecular weight of 452.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2H-benzotriazol-4-yl)methyl]-2,3,3-trimethylpent-4-en-2-yl]phenol is sourced from PubChem (CID 22035560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).