(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate

C28H24N2O4Se2 — CID 118729606

IUPAC(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc([Se][Se]c3ccc(NC(=O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H24N2O4Se2/c1-19-3-11-23(12-4-19)33-27(31)29-21-7-15-25(16-8-21)35-36-26-17-9-22(10-18-26)30-28(32)34-24-13-5-20(2)6-14-24/h3-18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyQDRSVEBGGOSBRF-UHFFFAOYSA-N
MW610.43 g/mol
LogP4.80
Rot. Bonds7

About (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate

(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate (PubChem CID 118729606) has the molecular formula C28H24N2O4Se2 and a molecular weight of 610.43 g/mol. Its IUPAC name is (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate
PubChem CID118729606
Molecular FormulaC28H24N2O4Se2
Molecular Weight610.43 g/mol
Exact Mass612.01
IUPAC Name(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate
SMILESCc1ccc(OC(=O)Nc2ccc([Se][Se]c3ccc(NC(=O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H24N2O4Se2/c1-19-3-11-23(12-4-19)33-27(31)29-21-7-15-25(16-8-21)35-36-26-17-9-22(10-18-26)30-28(32)34-24-13-5-20(2)6-14-24/h3-18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyQDRSVEBGGOSBRF-UHFFFAOYSA-N
XLogP4.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate?
The IUPAC name of (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate (CID 118729606) is (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate is Cc1ccc(OC(=O)Nc2ccc([Se][Se]c3ccc(NC(=O)Oc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate?
The InChIKey is QDRSVEBGGOSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4Se2/c1-19-3-11-23(12-4-19)33-27(31)29-21-7-15-25(16-8-21)35-36-26-17-9-22(10-18-26)30-28(32)34-24-13-5-20(2)6-14-24/h3-18H,1-2H3,(H,29,31)(H,30,32).
What are the key properties of (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate?
(4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate has a molecular weight of 610.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[4-[[4-[(4-methylphenoxy)carbonylamino]phenyl]diselanyl]phenyl]carbamate is sourced from PubChem (CID 118729606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).