5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene

C28H25IO — CID 166063705

IUPAC5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene
SMILESCOc1cccc(-c2c(C)cc(C(c3ccccc3)c3ccccc3)cc2C)c1I
InChIInChI=1S/C28H25IO/c1-19-17-23(18-20(2)26(19)24-15-10-16-25(30-3)28(24)29)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-18,27H,1-3H3
InChIKeyZWHGPVPHHMRMAQ-UHFFFAOYSA-N
MW504.41 g/mol
LogP7.76
Rot. Bonds5

About 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene

5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene (PubChem CID 166063705) has the molecular formula C28H25IO and a molecular weight of 504.41 g/mol. Its IUPAC name is 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene
PubChem CID166063705
Molecular FormulaC28H25IO
Molecular Weight504.41 g/mol
Exact Mass504.10
IUPAC Name5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene
SMILESCOc1cccc(-c2c(C)cc(C(c3ccccc3)c3ccccc3)cc2C)c1I
InChIInChI=1S/C28H25IO/c1-19-17-23(18-20(2)26(19)24-15-10-16-25(30-3)28(24)29)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-18,27H,1-3H3
InChIKeyZWHGPVPHHMRMAQ-UHFFFAOYSA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 57.76
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-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-dimethylbenzene
CID 166063696
3-(4-benzhydryl-2,6-dimethylphenyl)-2-iodophenol
CID 166063702
2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
CID 121483081
1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene
CID 145152049
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
[4-[(4-methoxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl]methanol
CID 158830196
1,4-bis(2,6-dimethylphenyl)-2,5-dimethoxybenzene
CID 156631925
2-[[2,6-bis(4-benzhydryl-2,6-dimethylphenyl)phenyl]-tert-butylphosphanyl]-N,N-dimethylaniline
CID 166063709
2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
CID 167525314
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
2,3-diiodo-1-methoxy-4-methylbenzene
CID 130056548
ditert-butyl-[2-methoxy-6-[3-phenyl-2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
CID 159939308

Frequently Asked Questions

What is the IUPAC name of 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene?
The IUPAC name of 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene (CID 166063705) is 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene.
What is the SMILES notation for 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene?
The canonical SMILES for 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene is COc1cccc(-c2c(C)cc(C(c3ccccc3)c3ccccc3)cc2C)c1I.
What is the InChIKey of 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene?
The InChIKey is ZWHGPVPHHMRMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25IO/c1-19-17-23(18-20(2)26(19)24-15-10-16-25(30-3)28(24)29)27(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-18,27H,1-3H3.
What are the key properties of 5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene?
5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene has a molecular weight of 504.41 g/mol, XLogP of 7.76, 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-methoxyphenyl)-1,3-dimethylbenzene is sourced from PubChem (CID 166063705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).