2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium

C16H13Cl2F9N2OSTi — CID 153465270

IUPAC2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cccc(/N=N/c2c(F)c(F)c(S(F)(F)(F)(F)F)c(F)c2F)c1O.Cl[Ti]Cl
InChIInChI=1S/C16H13F9N2OS.2ClH.Ti/c1-16(2,3)7-5-4-6-8(14(7)28)26-27-13-9(17)11(19)15(12(20)10(13)18)29(21,22,23,24)25;;;/h4-6,28H,1-3H3;2*1H;/q;;;+2/p-2/b27-26+;;;
InChIKeyBPILNDIKCRPTSP-DTBIJOOYSA-L
MW571.12 g/mol
LogP9.70
Rot. Bonds3

About 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium

2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium (PubChem CID 153465270) has the molecular formula C16H13Cl2F9N2OSTi and a molecular weight of 571.12 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium.

Molecular Properties

Compound Name2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium
PubChem CID153465270
Molecular FormulaC16H13Cl2F9N2OSTi
Molecular Weight571.12 g/mol
Exact Mass569.95
IUPAC Name2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium
SMILESCC(C)(C)c1cccc(/N=N/c2c(F)c(F)c(S(F)(F)(F)(F)F)c(F)c2F)c1O.Cl[Ti]Cl
InChIInChI=1S/C16H13F9N2OS.2ClH.Ti/c1-16(2,3)7-5-4-6-8(14(7)28)26-27-13-9(17)11(19)15(12(20)10(13)18)29(21,22,23,24)25;;;/h4-6,28H,1-3H3;2*1H;/q;;;+2/p-2/b27-26+;;;
InChIKeyBPILNDIKCRPTSP-DTBIJOOYSA-L
XLogP9.70
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(trifluoromethyldiazenyl)phenol
CID 137066159
2-tert-butyl-6-[(2-phenylphenyl)diazenyl]phenol
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CID 137098307
bis(2-tert-butyl-6-methylphenol);dichlorotitanium
CID 15872809
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol
CID 100965136
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-tert-butyl-6-(cyclohexyliminomethyl)phenol;dichlorotitanium
CID 175086437
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
CID 135979954
2-tert-butyl-6-methylphenol
CID 16678
2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
CID 153465269
CID 11225844
CID 11225844

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium?
The IUPAC name of 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium (CID 153465270) is 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium.
What is the SMILES notation for 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium?
The canonical SMILES for 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium is CC(C)(C)c1cccc(/N=N/c2c(F)c(F)c(S(F)(F)(F)(F)F)c(F)c2F)c1O.Cl[Ti]Cl.
What is the InChIKey of 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium?
The InChIKey is BPILNDIKCRPTSP-DTBIJOOYSA-L. The full InChI is InChI=1S/C16H13F9N2OS.2ClH.Ti/c1-16(2,3)7-5-4-6-8(14(7)28)26-27-13-9(17)11(19)15(12(20)10(13)18)29(21,22,23,24)25;;;/h4-6,28H,1-3H3;2*1H;/q;;;+2/p-2/b27-26+;;;.
What are the key properties of 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium?
2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium has a molecular weight of 571.12 g/mol, XLogP of 9.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]phenol;dichlorotitanium is sourced from PubChem (CID 153465270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).