4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol

C25H20O2 — CID 171380903

IUPAC4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
SMILESOc1ccc(C(c2ccccc2)(c2ccc(O)cc2)[13c]2[13cH][13cH][13cH][13cH][13cH]2)cc1
InChIInChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H/i1+1,3+1,4+1,7+1,8+1,19+1
InChIKeyBATCUENAARTUKW-GEONCDEDSA-N
MW358.39 g/mol
LogP5.48
Rot. Bonds4

About 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol

4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol (PubChem CID 171380903) has the molecular formula C25H20O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol.

Molecular Properties

Compound Name4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
PubChem CID171380903
Molecular FormulaC25H20O2
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol
SMILESOc1ccc(C(c2ccccc2)(c2ccc(O)cc2)[13c]2[13cH][13cH][13cH][13cH][13cH]2)cc1
InChIInChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H/i1+1,3+1,4+1,7+1,8+1,19+1
InChIKeyBATCUENAARTUKW-GEONCDEDSA-N
XLogP5.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.48
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

4-[difluoro(phenyl)methyl]phenol
CID 83855777
[4-[(4-hydroxyphenyl)-diphenylmethyl]phenyl] formate
CID 89040248
4-[(3,4-dihydroxyphenyl)-diphenylmethyl]benzene-1,2-diol
CID 59253853
copper;tetrakis(4-(2-phenylpropan-2-yl)phenol)
CID 87921790
4-[[(4-hydroxyphenyl)-diphenylmethoxy]-diphenylmethyl]phenol
CID 91006849
benzene-1,2-diol;benzene-1,4-diol
CID 22646089
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
(1S)-1-(4-hydroxyphenyl)-1-phenylethane-1,2-diol
CID 174399635
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
1-chloro-4-tritylbenzene
CID 14737307
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
4-[tris[3-methyl-4-(2-phenylethynyl)phenyl]methyl]phenol
CID 15439638

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol?
The IUPAC name of 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol (CID 171380903) is 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol.
What is the SMILES notation for 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol?
The canonical SMILES for 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol is Oc1ccc(C(c2ccccc2)(c2ccc(O)cc2)[13c]2[13cH][13cH][13cH][13cH][13cH]2)cc1.
What is the InChIKey of 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol?
The InChIKey is BATCUENAARTUKW-GEONCDEDSA-N. The full InChI is InChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H/i1+1,3+1,4+1,7+1,8+1,19+1.
What are the key properties of 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol?
4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol has a molecular weight of 358.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,4,5,6-13C6)cyclohexatrienyl-(4-hydroxyphenyl)-phenylmethyl]phenol is sourced from PubChem (CID 171380903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).