1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole

C27H31N3S — CID 3794590

IUPAC1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
SMILESCCCCCCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C27H31N3S/c1-2-3-4-5-14-21-27(22-23-15-8-6-9-16-23,31-24-17-10-7-11-18-24)30-26-20-13-12-19-25(26)28-29-30/h6-13,15-20H,2-5,14,21-22H2,1H3
InChIKeyPQBXYXHIQSPNCU-UHFFFAOYSA-N
MW429.63 g/mol
LogP7.48
Rot. Bonds11

About 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole

1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole (PubChem CID 3794590) has the molecular formula C27H31N3S and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
PubChem CID3794590
Molecular FormulaC27H31N3S
Molecular Weight429.63 g/mol
Exact Mass429.22
IUPAC Name1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole
SMILESCCCCCCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C27H31N3S/c1-2-3-4-5-14-21-27(22-23-15-8-6-9-16-23,31-24-17-10-7-11-18-24)30-26-20-13-12-19-25(26)28-29-30/h6-13,15-20H,2-5,14,21-22H2,1H3
InChIKeyPQBXYXHIQSPNCU-UHFFFAOYSA-N
XLogP7.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3831542
Benzenamine, 4,4'-(1H-benzotriazol-1-ylmethylene)bis[N,N-dimethyl-
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1-((Phenylthio)methyl)-1H-benzotriazole
CID 853751
1-Benzhydrylbenzotriazole
CID 3851390
5-Methyl-1-(4-methylsulfanylphenyl)-4-phenyltriazole
CID 118737666
(E)-2-(benzotriazol-1-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 6475355
(2E)-2-Benzotriazolyl-4,4-diphenylbut-2-enenitrile
CID 6477944
1-[(Benzylsulfanyl)methyl]-1H-1,2,3-benzotriazole
CID 5152182
[1-(Benzotriazol-1-yl)-3-(4-fluorophenyl)-3-phenylpropa-1,2-dienyl]-trimethylsilane
CID 135066370
1-[(1S)-2,2-difluoro-1-phenyl-1-thiophen-2-ylethyl]benzotriazole
CID 168330741
1-(1-Phenyl-2-phenylsulfanylbutan-2-yl)benzotriazole
CID 3766099
1-[(E)-1,3-bis(3-methylphenyl)prop-2-enyl]benzotriazole
CID 56650046

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole?
The IUPAC name of 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole (CID 3794590) is 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole.
What is the SMILES notation for 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole?
The canonical SMILES for 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole is CCCCCCCC(Cc1ccccc1)(Sc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole?
The InChIKey is PQBXYXHIQSPNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3S/c1-2-3-4-5-14-21-27(22-23-15-8-6-9-16-23,31-24-17-10-7-11-18-24)30-26-20-13-12-19-25(26)28-29-30/h6-13,15-20H,2-5,14,21-22H2,1H3.
What are the key properties of 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole?
1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole has a molecular weight of 429.63 g/mol, XLogP of 7.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-phenylsulfanylnonan-2-yl)benzotriazole is sourced from PubChem (CID 3794590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).