[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate

C48H44N2O6S — CID 139745445

IUPAC[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC(C)(C)C)cc3)c(-c3ccc(OCc4ccncc4)cc3)c2-c2ccc(OCc3ccncc3)cc2)c(C)c1
InChIInChI=1S/C48H44N2O6S/c1-33-6-21-45(34(2)30-33)57(51,52)56-44-20-19-43(37-7-17-42(18-8-37)55-48(3,4)5)46(38-9-13-40(14-10-38)53-31-35-22-26-49-27-23-35)47(44)39-11-15-41(16-12-39)54-32-36-24-28-50-29-25-36/h6-30H,31-32H2,1-5H3
InChIKeyOFTZEJDDBSSBRF-UHFFFAOYSA-N
MW776.95 g/mol
LogP11.20
Rot. Bonds13

About [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate

[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate (PubChem CID 139745445) has the molecular formula C48H44N2O6S and a molecular weight of 776.95 g/mol. Its IUPAC name is [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate
PubChem CID139745445
Molecular FormulaC48H44N2O6S
Molecular Weight776.95 g/mol
Exact Mass776.29
IUPAC Name[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC(C)(C)C)cc3)c(-c3ccc(OCc4ccncc4)cc3)c2-c2ccc(OCc3ccncc3)cc2)c(C)c1
InChIInChI=1S/C48H44N2O6S/c1-33-6-21-45(34(2)30-33)57(51,52)56-44-20-19-43(37-7-17-42(18-8-37)55-48(3,4)5)46(38-9-13-40(14-10-38)53-31-35-22-26-49-27-23-35)47(44)39-11-15-41(16-12-39)54-32-36-24-28-50-29-25-36/h6-30H,31-32H2,1-5H3
InChIKeyOFTZEJDDBSSBRF-UHFFFAOYSA-N
XLogP11.20
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate?
The IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate (CID 139745445) is [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate?
The canonical SMILES for [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc(OC(C)(C)C)cc3)c(-c3ccc(OCc4ccncc4)cc3)c2-c2ccc(OCc3ccncc3)cc2)c(C)c1.
What is the InChIKey of [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate?
The InChIKey is OFTZEJDDBSSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2O6S/c1-33-6-21-45(34(2)30-33)57(51,52)56-44-20-19-43(37-7-17-42(18-8-37)55-48(3,4)5)46(38-9-13-40(14-10-38)53-31-35-22-26-49-27-23-35)47(44)39-11-15-41(16-12-39)54-32-36-24-28-50-29-25-36/h6-30H,31-32H2,1-5H3.
What are the key properties of [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate?
[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate has a molecular weight of 776.95 g/mol, XLogP of 11.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2,3-bis[4-(pyridin-4-ylmethoxy)phenyl]phenyl] 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 139745445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).