bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate

C16H8Cl6N6O6 — CID 87758503

IUPACbis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate
SMILESO=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C(Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12
InChIInChI=1S/C13H8N6O3.C3Cl6O3/c20-13(21-9-5-1-3-7-11(9)16-18-14-7)22-10-6-2-4-8-12(10)17-19-15-8;4-2(5,6)11-1(10)12-3(7,8)9/h1-6H,(H,14,16,18)(H,15,17,19);
InChIKeyMTWXNWXWNJNWRE-UHFFFAOYSA-N
MW592.99 g/mol
LogP5.60
Rot. Bonds2

About bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate

bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate (PubChem CID 87758503) has the molecular formula C16H8Cl6N6O6 and a molecular weight of 592.99 g/mol. Its IUPAC name is bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate.

Molecular Properties

Compound Namebis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate
PubChem CID87758503
Molecular FormulaC16H8Cl6N6O6
Molecular Weight592.99 g/mol
Exact Mass589.86
IUPAC Namebis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate
SMILESO=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C(Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12
InChIInChI=1S/C13H8N6O3.C3Cl6O3/c20-13(21-9-5-1-3-7-11(9)16-18-14-7)22-10-6-2-4-8-12(10)17-19-15-8;4-2(5,6)11-1(10)12-3(7,8)9/h1-6H,(H,14,16,18)(H,15,17,19);
InChIKeyMTWXNWXWNJNWRE-UHFFFAOYSA-N
XLogP5.60
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate?
The IUPAC name of bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate (CID 87758503) is bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate.
What is the SMILES notation for bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate?
The canonical SMILES for bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate is O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C(Oc1cccc2n[nH]nc12)Oc1cccc2n[nH]nc12.
What is the InChIKey of bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate?
The InChIKey is MTWXNWXWNJNWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O3.C3Cl6O3/c20-13(21-9-5-1-3-7-11(9)16-18-14-7)22-10-6-2-4-8-12(10)17-19-15-8;4-2(5,6)11-1(10)12-3(7,8)9/h1-6H,(H,14,16,18)(H,15,17,19);.
What are the key properties of bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate?
bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate has a molecular weight of 592.99 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2H-benzotriazol-4-yl) carbonate;bis(trichloromethyl) carbonate is sourced from PubChem (CID 87758503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).