1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene

C48H40I2O6 — CID 101408465

IUPAC1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
SMILESIc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(I)cc1OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C48H40I2O6/c49-45-28-48(56-34-40-23-43(53-31-37-17-9-3-10-18-37)26-44(24-40)54-32-38-19-11-4-12-20-38)46(50)27-47(45)55-33-39-21-41(51-29-35-13-5-1-6-14-35)25-42(22-39)52-30-36-15-7-2-8-16-36/h1-28H,29-34H2
InChIKeyMGMNZOSTTYGJBM-UHFFFAOYSA-N
MW966.65 g/mol
LogP12.37
Rot. Bonds18

About 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene

1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene (PubChem CID 101408465) has the molecular formula C48H40I2O6 and a molecular weight of 966.65 g/mol. Its IUPAC name is 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene.

Molecular Properties

Compound Name1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
PubChem CID101408465
Molecular FormulaC48H40I2O6
Molecular Weight966.65 g/mol
Exact Mass966.09
IUPAC Name1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
SMILESIc1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(I)cc1OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C48H40I2O6/c49-45-28-48(56-34-40-23-43(53-31-37-17-9-3-10-18-37)26-44(24-40)54-32-38-19-11-4-12-20-38)46(50)27-47(45)55-33-39-21-41(51-29-35-13-5-1-6-14-35)25-42(22-39)52-30-36-15-7-2-8-16-36/h1-28H,29-34H2
InChIKeyMGMNZOSTTYGJBM-UHFFFAOYSA-N
XLogP12.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.65
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3,5-bis(phenylmethoxy)benzene
CID 15389195
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanamine
CID 101273679
[2,6-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 101008055
4-(bromomethyl)-1-iodo-2-phenylmethoxybenzene
CID 73333847
4-[2,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-4-(4-hydroxyphenyl)phenyl]phenol
CID 102320796
2-bromo-1-iodo-4-phenylmethoxybenzene
CID 134128585
[3,5-bis(phenylmethoxy)phenyl]methyl-diphenylphosphane
CID 11982331
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-5-[[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-[(3-methyl-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
CID 58661558

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene?
The IUPAC name of 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene (CID 101408465) is 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene.
What is the SMILES notation for 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene?
The canonical SMILES for 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene is Ic1cc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(I)cc1OCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene?
The InChIKey is MGMNZOSTTYGJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40I2O6/c49-45-28-48(56-34-40-23-43(53-31-37-17-9-3-10-18-37)26-44(24-40)54-32-38-19-11-4-12-20-38)46(50)27-47(45)55-33-39-21-41(51-29-35-13-5-1-6-14-35)25-42(22-39)52-30-36-15-7-2-8-16-36/h1-28H,29-34H2.
What are the key properties of 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene?
1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene has a molecular weight of 966.65 g/mol, XLogP of 12.37, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene is sourced from PubChem (CID 101408465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).