1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene

C27H20 — CID 15621535

IUPAC1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene
SMILESc1ccc([13C](=[13C]=[13C](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H20/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H/i21+1,26+1,27+1
InChIKeyIFDRDSWHWMTLKM-ACPAPWEQSA-N
MW347.43 g/mol
LogP6.85
Rot. Bonds4

About 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene

1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene (PubChem CID 15621535) has the molecular formula C27H20 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene.

Molecular Properties

Compound Name1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene
PubChem CID15621535
Molecular FormulaC27H20
Molecular Weight347.43 g/mol
Exact Mass347.17
IUPAC Name1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene
SMILESc1ccc([13C](=[13C]=[13C](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H20/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H/i21+1,26+1,27+1
InChIKeyIFDRDSWHWMTLKM-ACPAPWEQSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.43
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3-ethyl-1-phenylpenta-1,2-dienyl)benzene
CID 134977921
2,4,4-triphenylbuta-2,3-dienal
CID 11982143
2,2-diphenylethenylidenetungsten
CID 11081645
2,4,4-triphenylbuta-2,3-dienamide
CID 134922971
[3-(benzenesulfonyl)-1,3-diphenylpropa-1,2-dienyl]benzene
CID 122210442
(1-phenyl-2-sulfinylethenyl)benzene
CID 134893268
diphenylmethanone
CID 3102
2-methyl-5,5-diphenyl-3-prop-1-en-2-ylpenta-3,4-dien-2-ol
CID 102387925
triethyl(1,3,3-triphenylpropa-1,2-dienyl)azanium;chloride;trihydrate
CID 139090032
1-(4,4-diphenylbuta-2,3-dien-2-yl)cyclohexan-1-ol
CID 23267885
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
CID 12505640
CID 12505640

Frequently Asked Questions

What is the IUPAC name of 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene?
The IUPAC name of 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene (CID 15621535) is 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene.
What is the SMILES notation for 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene?
The canonical SMILES for 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene is c1ccc([13C](=[13C]=[13C](c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene?
The InChIKey is IFDRDSWHWMTLKM-ACPAPWEQSA-N. The full InChI is InChI=1S/C27H20/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H/i21+1,26+1,27+1.
What are the key properties of 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene?
1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene has a molecular weight of 347.43 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-triphenyl(1,2,3-13C3)propa-1,2-dienylbenzene is sourced from PubChem (CID 15621535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).