(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate

C35H25BrO2 — CID 70698434

IUPAC(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate
SMILESO=C(CCCC#CC#CC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H25BrO2/c36-28-16-5-3-1-2-4-15-23-34(37)38-33-26-24-32(25-27-33)35(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-22,24-27H,4,15,23H2
InChIKeyDFNPQUMRSWASBS-UHFFFAOYSA-N
MW557.49 g/mol
LogP7.51
Rot. Bonds8

About (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate

(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate (PubChem CID 70698434) has the molecular formula C35H25BrO2 and a molecular weight of 557.49 g/mol. Its IUPAC name is (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate.

Molecular Properties

Compound Name(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate
PubChem CID70698434
Molecular FormulaC35H25BrO2
Molecular Weight557.49 g/mol
Exact Mass556.10
IUPAC Name(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate
SMILESO=C(CCCC#CC#CC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H25BrO2/c36-28-16-5-3-1-2-4-15-23-34(37)38-33-26-24-32(25-27-33)35(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-22,24-27H,4,15,23H2
InChIKeyDFNPQUMRSWASBS-UHFFFAOYSA-N
XLogP7.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-tritylphenyl) 6-bromohex-5-ynoate
CID 73427542
bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
CID 132523708
diphenyl nonanedioate
CID 18428919
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184489
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
phenyl 4-fluorobutanoate
CID 58272686
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
phenyl 4-aminobutanoate
CID 54753951

Frequently Asked Questions

What is the IUPAC name of (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate?
The IUPAC name of (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate (CID 70698434) is (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate.
What is the SMILES notation for (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate?
The canonical SMILES for (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate is O=C(CCCC#CC#CC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate?
The InChIKey is DFNPQUMRSWASBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrO2/c36-28-16-5-3-1-2-4-15-23-34(37)38-33-26-24-32(25-27-33)35(29-17-9-6-10-18-29,30-19-11-7-12-20-30)31-21-13-8-14-22-31/h6-14,17-22,24-27H,4,15,23H2.
What are the key properties of (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate?
(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate has a molecular weight of 557.49 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tritylphenyl) 10-bromodeca-5,7,9-triynoate is sourced from PubChem (CID 70698434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).