2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene

C45H50I2O2 — CID 166514580

IUPAC2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene
SMILESCOc1ccccc1-c1ccc(C(C)C)c(-c2cc(-c3c(C(C)C)ccc(-c4ccccc4OC)c3C(C)C)c(I)c(C)c2I)c1C(C)C
InChIInChI=1S/C45H50I2O2/c1-25(2)30-20-22-34(32-16-12-14-18-38(32)48-10)40(27(5)6)42(30)36-24-37(45(47)29(9)44(36)46)43-31(26(3)4)21-23-35(41(43)28(7)8)33-17-13-15-19-39(33)49-11/h12-28H,1-11H3
InChIKeyNCRBKACBERMZMH-UHFFFAOYSA-N
MW876.70 g/mol
LogP14.38
Rot. Bonds10

About 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene

2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene (PubChem CID 166514580) has the molecular formula C45H50I2O2 and a molecular weight of 876.70 g/mol. Its IUPAC name is 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene.

Molecular Properties

Compound Name2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene
PubChem CID166514580
Molecular FormulaC45H50I2O2
Molecular Weight876.70 g/mol
Exact Mass876.19
IUPAC Name2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene
SMILESCOc1ccccc1-c1ccc(C(C)C)c(-c2cc(-c3c(C(C)C)ccc(-c4ccccc4OC)c3C(C)C)c(I)c(C)c2I)c1C(C)C
InChIInChI=1S/C45H50I2O2/c1-25(2)30-20-22-34(32-16-12-14-18-38(32)48-10)40(27(5)6)42(30)36-24-37(45(47)29(9)44(36)46)43-31(26(3)4)21-23-35(41(43)28(7)8)33-17-13-15-19-39(33)49-11/h12-28H,1-11H3
InChIKeyNCRBKACBERMZMH-UHFFFAOYSA-N
XLogP14.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.70
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
1-(2-fluorophenyl)-4-(2-iodo-6-methoxyphenyl)-2-methoxy-3,5-di(propan-2-yl)benzene
CID 175344651
[3,5-bis(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-dicyclohexylphosphane
CID 175808760
1-(2,6-dimethoxyphenyl)-2,4-dimethyl-5-propan-2-ylbenzene
CID 102444217
2,3-difluoro-1,4-bis(2-methoxyphenyl)benzene
CID 58004087
[2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]-[2-(2,6-dimethoxyphenyl)phenyl]-methylphosphane
CID 153339770
1,4-dimethoxy-2-(2-methoxyphenyl)naphthalene
CID 161363992
2-(2,4-dimethoxy-5-propan-2-ylphenyl)aniline
CID 68900193

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene?
The IUPAC name of 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene (CID 166514580) is 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene.
What is the SMILES notation for 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene?
The canonical SMILES for 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene is COc1ccccc1-c1ccc(C(C)C)c(-c2cc(-c3c(C(C)C)ccc(-c4ccccc4OC)c3C(C)C)c(I)c(C)c2I)c1C(C)C.
What is the InChIKey of 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene?
The InChIKey is NCRBKACBERMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50I2O2/c1-25(2)30-20-22-34(32-16-12-14-18-38(32)48-10)40(27(5)6)42(30)36-24-37(45(47)29(9)44(36)46)43-31(26(3)4)21-23-35(41(43)28(7)8)33-17-13-15-19-39(33)49-11/h12-28H,1-11H3.
What are the key properties of 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene?
2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene has a molecular weight of 876.70 g/mol, XLogP of 14.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-1,5-bis[3-(2-methoxyphenyl)-2,6-di(propan-2-yl)phenyl]-3-methylbenzene is sourced from PubChem (CID 166514580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).