3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol

C29H24ClFN4OS — CID 171038452

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
SMILESCC1(c2ccccc2)CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Cl)cc4)cs3)c3cc(F)cc1c32
InChIInChI=1S/C29H24ClFN4OS/c1-28(2)16-29(3,18-7-5-4-6-8-18)22-14-20(31)13-21-24(26(36)35(28)25(21)22)33-34-27-32-23(15-37-27)17-9-11-19(30)12-10-17/h4-15,36H,16H2,1-3H3/b34-33+
InChIKeyLFDDFSNVIRUCRW-JEIPZWNWSA-N
MW531.06 g/mol
LogP9.12
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol (PubChem CID 171038452) has the molecular formula C29H24ClFN4OS and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
PubChem CID171038452
Molecular FormulaC29H24ClFN4OS
Molecular Weight531.06 g/mol
Exact Mass530.13
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
SMILESCC1(c2ccccc2)CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Cl)cc4)cs3)c3cc(F)cc1c32
InChIInChI=1S/C29H24ClFN4OS/c1-28(2)16-29(3,18-7-5-4-6-8-18)22-14-20(31)13-21-24(26(36)35(28)25(21)22)33-34-27-32-23(15-37-27)17-9-11-19(30)12-10-17/h4-15,36H,16H2,1-3H3/b34-33+
InChIKeyLFDDFSNVIRUCRW-JEIPZWNWSA-N
XLogP9.12
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
CID 171038469
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol
CID 155486773
3-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]-5-propan-2-yl-1H-indol-2-ol
CID 135571903
5-[9-(4-chlorophenyl)-2-hydroxy-6,9,11,11-tetramethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-2-sulfanylideneimidazol-4-one
CID 162787302
(2-methyl-1H-indol-3-yl)-(4-phenyl-1,3-thiazol-2-yl)diazene
CID 137234432
5-nitro-3-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol
CID 176513821
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 24854747
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-1H-indol-2-ol bromide
CID 135794067
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-5,7-dimethyl-1H-indol-2-ol
CID 155518475
(E)-N-(4-phenyl-1,3-thiazol-2-yl)butan-1-imine
CID 119086097
(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one
CID 93307104
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenol
CID 1473815

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol (CID 171038452) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol is CC1(c2ccccc2)CC(C)(C)n2c(O)c(/N=N/c3nc(-c4ccc(Cl)cc4)cs3)c3cc(F)cc1c32.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
The InChIKey is LFDDFSNVIRUCRW-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H24ClFN4OS/c1-28(2)16-29(3,18-7-5-4-6-8-18)22-14-20(31)13-21-24(26(36)35(28)25(21)22)33-34-27-32-23(15-37-27)17-9-11-19(30)12-10-17/h4-15,36H,16H2,1-3H3/b34-33+.
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol has a molecular weight of 531.06 g/mol, XLogP of 9.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol is sourced from PubChem (CID 171038452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).