(4-tritylphenyl) 6-bromohex-5-ynoate

C31H25BrO2 — CID 73427542

IUPAC(4-tritylphenyl) 6-bromohex-5-ynoate
SMILESO=C(CCCC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H25BrO2/c32-24-12-4-11-19-30(33)34-29-22-20-28(21-23-29)31(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-3,5-10,13-18,20-23H,4,11,19H2
InChIKeyHODSVMZYSZJVIH-UHFFFAOYSA-N
MW509.44 g/mol
LogP7.50
Rot. Bonds8

About (4-tritylphenyl) 6-bromohex-5-ynoate

(4-tritylphenyl) 6-bromohex-5-ynoate (PubChem CID 73427542) has the molecular formula C31H25BrO2 and a molecular weight of 509.44 g/mol. Its IUPAC name is (4-tritylphenyl) 6-bromohex-5-ynoate.

Molecular Properties

Compound Name(4-tritylphenyl) 6-bromohex-5-ynoate
PubChem CID73427542
Molecular FormulaC31H25BrO2
Molecular Weight509.44 g/mol
Exact Mass508.10
IUPAC Name(4-tritylphenyl) 6-bromohex-5-ynoate
SMILESO=C(CCCC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H25BrO2/c32-24-12-4-11-19-30(33)34-29-22-20-28(21-23-29)31(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-3,5-10,13-18,20-23H,4,11,19H2
InChIKeyHODSVMZYSZJVIH-UHFFFAOYSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 57.50
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'}

Analyze (4-tritylphenyl) 6-bromohex-5-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate
CID 70698434
diphenyl nonanedioate
CID 18428919
bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
CID 132523708
(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
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
phenyl 4-aminobutanoate
CID 54753951
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
phenyl 4-fluorobutanoate
CID 58272686

Frequently Asked Questions

What is the IUPAC name of (4-tritylphenyl) 6-bromohex-5-ynoate?
The IUPAC name of (4-tritylphenyl) 6-bromohex-5-ynoate (CID 73427542) is (4-tritylphenyl) 6-bromohex-5-ynoate.
What is the SMILES notation for (4-tritylphenyl) 6-bromohex-5-ynoate?
The canonical SMILES for (4-tritylphenyl) 6-bromohex-5-ynoate is O=C(CCCC#CBr)Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tritylphenyl) 6-bromohex-5-ynoate?
The InChIKey is HODSVMZYSZJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrO2/c32-24-12-4-11-19-30(33)34-29-22-20-28(21-23-29)31(25-13-5-1-6-14-25,26-15-7-2-8-16-26)27-17-9-3-10-18-27/h1-3,5-10,13-18,20-23H,4,11,19H2.
What are the key properties of (4-tritylphenyl) 6-bromohex-5-ynoate?
(4-tritylphenyl) 6-bromohex-5-ynoate has a molecular weight of 509.44 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tritylphenyl) 6-bromohex-5-ynoate is sourced from PubChem (CID 73427542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).