bis(4-tritylbenzoic acid);1,4-xylene

C60H50O4 — CID 139197830

IUPACbis(4-tritylbenzoic acid);1,4-xylene
SMILESCc1ccc(C)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H20O2.C8H10/c2*27-25(28)20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7-3-5-8(2)6-4-7/h2*1-19H,(H,27,28);3-6H,1-2H3
InChIKeySEDFTGZFVSYOAV-UHFFFAOYSA-N
MW835.06 g/mol
LogP13.84
Rot. Bonds10

About bis(4-tritylbenzoic acid);1,4-xylene

bis(4-tritylbenzoic acid);1,4-xylene (PubChem CID 139197830) has the molecular formula C60H50O4 and a molecular weight of 835.06 g/mol. Its IUPAC name is bis(4-tritylbenzoic acid);1,4-xylene.

Molecular Properties

Compound Namebis(4-tritylbenzoic acid);1,4-xylene
PubChem CID139197830
Molecular FormulaC60H50O4
Molecular Weight835.06 g/mol
Exact Mass834.37
IUPAC Namebis(4-tritylbenzoic acid);1,4-xylene
SMILESCc1ccc(C)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H20O2.C8H10/c2*27-25(28)20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7-3-5-8(2)6-4-7/h2*1-19H,(H,27,28);3-6H,1-2H3
InChIKeySEDFTGZFVSYOAV-UHFFFAOYSA-N
XLogP13.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.06
LogP ≤ 513.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
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CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
bromobenzene;4-methylbenzoic acid
CID 175243849
anthracene;4-methylbenzoic acid
CID 175030135
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
2-(4-methylphenyl)-2,2-diphenylacetic acid
CID 19733760

Frequently Asked Questions

What is the IUPAC name of bis(4-tritylbenzoic acid);1,4-xylene?
The IUPAC name of bis(4-tritylbenzoic acid);1,4-xylene (CID 139197830) is bis(4-tritylbenzoic acid);1,4-xylene.
What is the SMILES notation for bis(4-tritylbenzoic acid);1,4-xylene?
The canonical SMILES for bis(4-tritylbenzoic acid);1,4-xylene is Cc1ccc(C)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C(O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tritylbenzoic acid);1,4-xylene?
The InChIKey is SEDFTGZFVSYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20O2.C8H10/c2*27-25(28)20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-7-3-5-8(2)6-4-7/h2*1-19H,(H,27,28);3-6H,1-2H3.
What are the key properties of bis(4-tritylbenzoic acid);1,4-xylene?
bis(4-tritylbenzoic acid);1,4-xylene has a molecular weight of 835.06 g/mol, XLogP of 13.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tritylbenzoic acid);1,4-xylene is sourced from PubChem (CID 139197830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).