1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene

C35H31IO4 — CID 145152049

IUPAC1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene
SMILESCOc1ccccc1-c1c(C)c(-c2ccccc2OC)c(-c2ccccc2OC)c(I)c1-c1ccccc1OC
InChIInChI=1S/C35H31IO4/c1-22-31(23-14-6-10-18-27(23)37-2)33(25-16-8-12-20-29(25)39-4)35(36)34(26-17-9-13-21-30(26)40-5)32(22)24-15-7-11-19-28(24)38-3/h6-21H,1-5H3
InChIKeyIGMHPHZPUDLKFK-UHFFFAOYSA-N
MW642.53 g/mol
LogP9.30
Rot. Bonds8

About 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene

1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene (PubChem CID 145152049) has the molecular formula C35H31IO4 and a molecular weight of 642.53 g/mol. Its IUPAC name is 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene
PubChem CID145152049
Molecular FormulaC35H31IO4
Molecular Weight642.53 g/mol
Exact Mass642.13
IUPAC Name1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene
SMILESCOc1ccccc1-c1c(C)c(-c2ccccc2OC)c(-c2ccccc2OC)c(I)c1-c1ccccc1OC
InChIInChI=1S/C35H31IO4/c1-22-31(23-14-6-10-18-27(23)37-2)33(25-16-8-12-20-29(25)39-4)35(36)34(26-17-9-13-21-30(26)40-5)32(22)24-15-7-11-19-28(24)38-3/h6-21H,1-5H3
InChIKeyIGMHPHZPUDLKFK-UHFFFAOYSA-N
XLogP9.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.53
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
2-(2-iodophenyl)-1,4-dimethoxy-3-(2-methoxyphenyl)benzene
CID 175345189
1-iodo-3-(2-methoxyphenyl)-2-methyl-4-methylsulfonylbenzene
CID 21183140
2-(2-methoxyphenyl)-1,3-dimethyl-5-prop-1-ynylbenzene
CID 167525314
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
5,6-bis(2-methoxyphenyl)tetrathiine
CID 101437216
5-benzhydryl-2-(2-iodo-3-methoxyphenyl)-1,3-dimethylbenzene
CID 166063705
2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene
CID 166514580
[4-(2-methoxyphenyl)-5-methyl-1,2-oxazol-3-yl]methanol
CID 174708303
1-methoxy-2-phenylbenzene;2-methylthiophene
CID 174457563
1,3-difluoro-2-(2-methoxyphenyl)benzene;isothiocyanic acid
CID 175606865
3-methoxy-2-(2-methylphenyl)phenol
CID 122691974

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene?
The IUPAC name of 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene (CID 145152049) is 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene.
What is the SMILES notation for 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene?
The canonical SMILES for 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene is COc1ccccc1-c1c(C)c(-c2ccccc2OC)c(-c2ccccc2OC)c(I)c1-c1ccccc1OC.
What is the InChIKey of 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene?
The InChIKey is IGMHPHZPUDLKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31IO4/c1-22-31(23-14-6-10-18-27(23)37-2)33(25-16-8-12-20-29(25)39-4)35(36)34(26-17-9-13-21-30(26)40-5)32(22)24-15-7-11-19-28(24)38-3/h6-21H,1-5H3.
What are the key properties of 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene?
1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene has a molecular weight of 642.53 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,5,6-tetrakis(2-methoxyphenyl)-4-methylbenzene is sourced from PubChem (CID 145152049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).