12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol

C30H44N2O2Si — CID 141194403

IUPAC12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol
SMILESCc1cc(C#C[Si](C)(C)C)ccc1/N=N/c1ccc(OCCCCCCCCCCCCO)cc1
InChIInChI=1S/C30H44N2O2Si/c1-26-25-27(21-24-35(2,3)4)15-20-30(26)32-31-28-16-18-29(19-17-28)34-23-14-12-10-8-6-5-7-9-11-13-22-33/h15-20,25,33H,5-14,22-23H2,1-4H3/b32-31+
InChIKeyUCOYTOMWKFYVDF-QNEJGDQOSA-N
MW492.78 g/mol
LogP8.91
Rot. Bonds15

About 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol

12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol (PubChem CID 141194403) has the molecular formula C30H44N2O2Si and a molecular weight of 492.78 g/mol. Its IUPAC name is 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol.

Molecular Properties

Compound Name12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol
PubChem CID141194403
Molecular FormulaC30H44N2O2Si
Molecular Weight492.78 g/mol
Exact Mass492.32
IUPAC Name12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol
SMILESCc1cc(C#C[Si](C)(C)C)ccc1/N=N/c1ccc(OCCCCCCCCCCCCO)cc1
InChIInChI=1S/C30H44N2O2Si/c1-26-25-27(21-24-35(2,3)4)15-20-30(26)32-31-28-16-18-29(19-17-28)34-23-14-12-10-8-6-5-7-9-11-13-22-33/h15-20,25,33H,5-14,22-23H2,1-4H3/b32-31+
InChIKeyUCOYTOMWKFYVDF-QNEJGDQOSA-N
XLogP8.91
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.78
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-[4-[[4-(10-hydroxydecoxy)phenyl]diazenyl]phenoxy]decan-1-ol
CID 100941913
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexan-1-ol
CID 44604101
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
10-[4-[[4-[2-[4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]diazenyl]phenoxy]decan-1-ol
CID 102104313
(4-ethoxyphenyl)-[4-[10-[10-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenoxy]decylsulfanyl]decoxy]-2-methylphenyl]diazene
CID 102186510
6-[4-[(2-ethoxyphenyl)diazenyl]phenoxy]hexan-1-ol
CID 139076124
12-[4-[[4-[[4-[[2-hydroxy-4-(12-prop-2-enoyloxydodecoxy)phenyl]diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenoxy]dodecyl prop-2-enoate
CID 156628727
3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propan-1-ol
CID 86231691
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157

Frequently Asked Questions

What is the IUPAC name of 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol?
The IUPAC name of 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol (CID 141194403) is 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol.
What is the SMILES notation for 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol?
The canonical SMILES for 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol is Cc1cc(C#C[Si](C)(C)C)ccc1/N=N/c1ccc(OCCCCCCCCCCCCO)cc1.
What is the InChIKey of 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol?
The InChIKey is UCOYTOMWKFYVDF-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H44N2O2Si/c1-26-25-27(21-24-35(2,3)4)15-20-30(26)32-31-28-16-18-29(19-17-28)34-23-14-12-10-8-6-5-7-9-11-13-22-33/h15-20,25,33H,5-14,22-23H2,1-4H3/b32-31+.
What are the key properties of 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol?
12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol has a molecular weight of 492.78 g/mol, XLogP of 8.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[[2-methyl-4-(2-trimethylsilylethynyl)phenyl]diazenyl]phenoxy]dodecan-1-ol is sourced from PubChem (CID 141194403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).