CID 159115708

C33H22BBr3Cl2F2N5O2S — CID 159115708

IUPAC—
SMILESC.O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS
InChIInChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.CH4.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;;1-2-3/h1-7,15H;1-6,8H,7H2;1H4;3H
InChIKeyZFVCPXLWJZHINU-UHFFFAOYSA-N
MW912.06 g/mol
LogP10.93
Rot. Bonds6

About CID 159115708

CID 159115708 (PubChem CID 159115708) has the molecular formula C33H22BBr3Cl2F2N5O2S and a molecular weight of 912.06 g/mol.

Molecular Properties

Compound NameCID 159115708
PubChem CID159115708
Molecular FormulaC33H22BBr3Cl2F2N5O2S
Molecular Weight912.06 g/mol
Exact Mass907.85
IUPAC Name—
SMILESC.O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS
InChIInChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.CH4.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;;1-2-3/h1-7,15H;1-6,8H,7H2;1H4;3H
InChIKeyZFVCPXLWJZHINU-UHFFFAOYSA-N
XLogP10.93
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.06
LogP ≤ 510.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159115708?
The IUPAC name of CID 159115708 (CID 159115708) is not available.
What is the SMILES notation for CID 159115708?
The canonical SMILES for CID 159115708 is C.O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)ccc1F.O=C(c1cc(Cl)ccc1F)C(Br)c1ccc2ncc(Br)cc2n1.[B]=NS.
What is the InChIKey of CID 159115708?
The InChIKey is ZFVCPXLWJZHINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2ClFN2O.C16H9BrClFN2O.CH4.BHNS/c17-8-5-14-12(21-7-8)3-4-13(22-14)15(18)16(23)10-6-9(19)1-2-11(10)20;17-9-5-15-14(20-8-9)4-2-11(21-15)7-16(22)12-6-10(18)1-3-13(12)19;;1-2-3/h1-7,15H;1-6,8H,7H2;1H4;3H.
What are the key properties of CID 159115708?
CID 159115708 has a molecular weight of 912.06 g/mol, XLogP of 10.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159115708 is sourced from PubChem (CID 159115708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).