CID 23421237

C36H24N5O8P3S2 — CID 23421237

IUPAC—
SMILESO=[N+]([O-])c1ccc(SP2(Sc3ccc([N+](=O)[O-])cc3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)cc1
InChIInChI=1S/C36H24N5O8P3S2/c42-40(43)25-17-21-27(22-18-25)53-52(54-28-23-19-26(20-24-28)41(44)45)38-50(46-33-13-5-1-9-29(33)30-10-2-6-14-34(30)47-50)37-51(39-52)48-35-15-7-3-11-31(35)32-12-4-8-16-36(32)49-51/h1-24H
InChIKeyIYWQXEJWJUNUDS-UHFFFAOYSA-N
MW811.67 g/mol
LogP13.52
Rot. Bonds6

About CID 23421237

CID 23421237 (PubChem CID 23421237) has the molecular formula C36H24N5O8P3S2 and a molecular weight of 811.67 g/mol.

Molecular Properties

Compound NameCID 23421237
PubChem CID23421237
Molecular FormulaC36H24N5O8P3S2
Molecular Weight811.67 g/mol
Exact Mass811.03
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(SP2(Sc3ccc([N+](=O)[O-])cc3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)cc1
InChIInChI=1S/C36H24N5O8P3S2/c42-40(43)25-17-21-27(22-18-25)53-52(54-28-23-19-26(20-24-28)41(44)45)38-50(46-33-13-5-1-9-29(33)30-10-2-6-14-34(30)47-50)37-51(39-52)48-35-15-7-3-11-31(35)32-12-4-8-16-36(32)49-51/h1-24H
InChIKeyIYWQXEJWJUNUDS-UHFFFAOYSA-N
XLogP13.52
TPSA160.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.67
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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2-(4-nitrophenyl)sulfanylnaphthalene
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N-methyl-4-nitro-N-phenylsulfanylaniline
CID 11097305
CID 19876384
CID 19876384
1-benzhydrylsulfanyl-4-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of CID 23421237?
The IUPAC name of CID 23421237 (CID 23421237) is not available.
What is the SMILES notation for CID 23421237?
The canonical SMILES for CID 23421237 is O=[N+]([O-])c1ccc(SP2(Sc3ccc([N+](=O)[O-])cc3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)cc1.
What is the InChIKey of CID 23421237?
The InChIKey is IYWQXEJWJUNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N5O8P3S2/c42-40(43)25-17-21-27(22-18-25)53-52(54-28-23-19-26(20-24-28)41(44)45)38-50(46-33-13-5-1-9-29(33)30-10-2-6-14-34(30)47-50)37-51(39-52)48-35-15-7-3-11-31(35)32-12-4-8-16-36(32)49-51/h1-24H.
What are the key properties of CID 23421237?
CID 23421237 has a molecular weight of 811.67 g/mol, XLogP of 13.52, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23421237 is sourced from PubChem (CID 23421237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).