5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene

C31H31IO — CID 166063696

IUPAC5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene
SMILESCc1cc(C(c2ccccc2)c2ccccc2)cc(C)c1-c1cccc(OC(C)(C)C)c1I
InChIInChI=1S/C31H31IO/c1-21-19-25(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)20-22(2)28(21)26-17-12-18-27(30(26)32)33-31(3,4)5/h6-20,29H,1-5H3
InChIKeySNDFUFXVAQUGAD-UHFFFAOYSA-N
MW546.49 g/mol
LogP8.93
Rot. Bonds5

About 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene

5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene (PubChem CID 166063696) has the molecular formula C31H31IO and a molecular weight of 546.49 g/mol. Its IUPAC name is 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene
PubChem CID166063696
Molecular FormulaC31H31IO
Molecular Weight546.49 g/mol
Exact Mass546.14
IUPAC Name5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene
SMILESCc1cc(C(c2ccccc2)c2ccccc2)cc(C)c1-c1cccc(OC(C)(C)C)c1I
InChIInChI=1S/C31H31IO/c1-21-19-25(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)20-22(2)28(21)26-17-12-18-27(30(26)32)33-31(3,4)5/h6-20,29H,1-5H3
InChIKeySNDFUFXVAQUGAD-UHFFFAOYSA-N
XLogP8.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene
CID 166063705
3-(4-benzhydryl-2,6-dimethylphenyl)-2-iodophenol
CID 166063702
CID 155601617
CID 155601617
2-[[2,6-bis(4-benzhydryl-2,6-dimethylphenyl)phenyl]-tert-butylphosphanyl]-N,N-dimethylaniline
CID 166063709
[2-methyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 87492565
1-[(3,5-dimethylphenyl)-phenylmethyl]-3,5-dimethylbenzene;ethane
CID 145412167
CID 155601631
CID 155601631
2-chloro-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 68785646
1,2-bis(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]benzene
CID 173271826
1,2-bis[(2-methylpropan-2-yl)oxy]-4-(2-phenylphenyl)benzene
CID 174752402
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
4-[2-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1,2-bis[(2-methylpropan-2-yl)oxy]benzene
CID 150309669

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene?
The IUPAC name of 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene (CID 166063696) is 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene is Cc1cc(C(c2ccccc2)c2ccccc2)cc(C)c1-c1cccc(OC(C)(C)C)c1I.
What is the InChIKey of 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene?
The InChIKey is SNDFUFXVAQUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31IO/c1-21-19-25(29(23-13-8-6-9-14-23)24-15-10-7-11-16-24)20-22(2)28(21)26-17-12-18-27(30(26)32)33-31(3,4)5/h6-20,29H,1-5H3.
What are the key properties of 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene?
5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene has a molecular weight of 546.49 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydryl-2-[2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene is sourced from PubChem (CID 166063696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).