bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate

C28H16Cl2O4PS2- — CID 172675984

IUPACbis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
SMILESO=P([O-])(OC1=Cc2cc(Cl)ccc2Sc2ccccc21)OC1=Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C28H17Cl2O4PS2/c29-19-9-11-25-17(13-19)15-23(21-5-1-3-7-27(21)36-25)33-35(31,32)34-24-16-18-14-20(30)10-12-26(18)37-28-8-4-2-6-22(24)28/h1-16H,(H,31,32)/p-1
InChIKeyNBSVBTGGGCWWNS-UHFFFAOYSA-M
MW582.45 g/mol
LogP9.12
Rot. Bonds4

About bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate

bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate (PubChem CID 172675984) has the molecular formula C28H16Cl2O4PS2- and a molecular weight of 582.45 g/mol. Its IUPAC name is bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate.

Molecular Properties

Compound Namebis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
PubChem CID172675984
Molecular FormulaC28H16Cl2O4PS2-
Molecular Weight582.45 g/mol
Exact Mass580.96
IUPAC Namebis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
SMILESO=P([O-])(OC1=Cc2cc(Cl)ccc2Sc2ccccc21)OC1=Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C28H17Cl2O4PS2/c29-19-9-11-25-17(13-19)15-23(21-5-1-3-7-27(21)36-25)33-35(31,32)34-24-16-18-14-20(30)10-12-26(18)37-28-8-4-2-6-22(24)28/h1-16H,(H,31,32)/p-1
InChIKeyNBSVBTGGGCWWNS-UHFFFAOYSA-M
XLogP9.12
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate?
The IUPAC name of bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate (CID 172675984) is bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate.
What is the SMILES notation for bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate?
The canonical SMILES for bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate is O=P([O-])(OC1=Cc2cc(Cl)ccc2Sc2ccccc21)OC1=Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate?
The InChIKey is NBSVBTGGGCWWNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H17Cl2O4PS2/c29-19-9-11-25-17(13-19)15-23(21-5-1-3-7-27(21)36-25)33-35(31,32)34-24-16-18-14-20(30)10-12-26(18)37-28-8-4-2-6-22(24)28/h1-16H,(H,31,32)/p-1.
What are the key properties of bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate?
bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate has a molecular weight of 582.45 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate is sourced from PubChem (CID 172675984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).