3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate

C29H24BrF17N2O3 — CID 101042766

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C29H24BrF17N2O3/c30-14-3-1-2-4-15-51-20-11-9-19(10-12-20)49-48-18-7-5-17(6-8-18)21(50)52-16-13-22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)29(45,46)47/h5-12H,1-4,13-16H2/b49-48+
InChIKeySJEDGZJRKNKCPH-DSIMXMMZSA-N
MW851.39 g/mol
LogP11.99
Rot. Bonds19

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate (PubChem CID 101042766) has the molecular formula C29H24BrF17N2O3 and a molecular weight of 851.39 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
PubChem CID101042766
Molecular FormulaC29H24BrF17N2O3
Molecular Weight851.39 g/mol
Exact Mass850.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1
InChIInChI=1S/C29H24BrF17N2O3/c30-14-3-1-2-4-15-51-20-11-9-19(10-12-20)49-48-18-7-5-17(6-8-18)21(50)52-16-13-22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)29(45,46)47/h5-12H,1-4,13-16H2/b49-48+
InChIKeySJEDGZJRKNKCPH-DSIMXMMZSA-N
XLogP11.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.39
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate with MolForge

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Related Compounds

octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101148777
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
[4-(6-bromohexoxy)phenyl]-[4-(2,2,2-trifluoroethoxy)phenyl]diazene
CID 102427562

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate (CID 101042766) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(/N=N/c2ccc(OCCCCCCBr)cc2)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate?
The InChIKey is SJEDGZJRKNKCPH-DSIMXMMZSA-N. The full InChI is InChI=1S/C29H24BrF17N2O3/c30-14-3-1-2-4-15-51-20-11-9-19(10-12-20)49-48-18-7-5-17(6-8-18)21(50)52-16-13-22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)29(45,46)47/h5-12H,1-4,13-16H2/b49-48+.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate has a molecular weight of 851.39 g/mol, XLogP of 11.99, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 101042766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).