CID 159429171

C43H37BBrClF6N19O2PS2 — CID 159429171

IUPAC—
SMILESCc1cncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)n1.Cc1cncc(N)n1.Cc1cncc(Nc2cnccn2)n1.Clc1cnccn1.FC(F)(F)c1nc(-c2ccc(CBr)s2)no1.[B]P
InChIInChI=1S/C17H12F3N7OS.C9H9N5.C8H4BrF3N2OS.C5H7N3.C4H3ClN2.BH2P/c1-10-6-22-8-14(24-10)27(13-7-21-4-5-23-13)9-11-2-3-12(29-11)15-25-16(28-26-15)17(18,19)20;1-7-4-11-6-9(13-7)14-8-5-10-2-3-12-8;9-3-4-1-2-5(16-4)6-13-7(15-14-6)8(10,11)12;1-4-2-7-3-5(6)8-4;5-4-3-6-1-2-7-4;1-2/h2-8H,9H2,1H3;2-6H,1H3,(H,12,13,14);1-2H,3H2;2-3H,1H3,(H2,6,8);1-3H;2H2
InChIKeyWUFSNGJCJXXPME-UHFFFAOYSA-N
MW1187.16 g/mol
LogP10.52
Rot. Bonds9

About CID 159429171

CID 159429171 (PubChem CID 159429171) has the molecular formula C43H37BBrClF6N19O2PS2 and a molecular weight of 1187.16 g/mol.

Molecular Properties

Compound NameCID 159429171
PubChem CID159429171
Molecular FormulaC43H37BBrClF6N19O2PS2
Molecular Weight1187.16 g/mol
Exact Mass1185.14
IUPAC Name—
SMILESCc1cncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)n1.Cc1cncc(N)n1.Cc1cncc(Nc2cnccn2)n1.Clc1cnccn1.FC(F)(F)c1nc(-c2ccc(CBr)s2)no1.[B]P
InChIInChI=1S/C17H12F3N7OS.C9H9N5.C8H4BrF3N2OS.C5H7N3.C4H3ClN2.BH2P/c1-10-6-22-8-14(24-10)27(13-7-21-4-5-23-13)9-11-2-3-12(29-11)15-25-16(28-26-15)17(18,19)20;1-7-4-11-6-9(13-7)14-8-5-10-2-3-12-8;9-3-4-1-2-5(16-4)6-13-7(15-14-6)8(10,11)12;1-4-2-7-3-5(6)8-4;5-4-3-6-1-2-7-4;1-2/h2-8H,9H2,1H3;2-6H,1H3,(H,12,13,14);1-2H,3H2;2-3H,1H3,(H2,6,8);1-3H;2H2
InChIKeyWUFSNGJCJXXPME-UHFFFAOYSA-N
XLogP10.52
TPSA273.81 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.16
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159429171?
The IUPAC name of CID 159429171 (CID 159429171) is not available.
What is the SMILES notation for CID 159429171?
The canonical SMILES for CID 159429171 is Cc1cncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)n1.Cc1cncc(N)n1.Cc1cncc(Nc2cnccn2)n1.Clc1cnccn1.FC(F)(F)c1nc(-c2ccc(CBr)s2)no1.[B]P.
What is the InChIKey of CID 159429171?
The InChIKey is WUFSNGJCJXXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7OS.C9H9N5.C8H4BrF3N2OS.C5H7N3.C4H3ClN2.BH2P/c1-10-6-22-8-14(24-10)27(13-7-21-4-5-23-13)9-11-2-3-12(29-11)15-25-16(28-26-15)17(18,19)20;1-7-4-11-6-9(13-7)14-8-5-10-2-3-12-8;9-3-4-1-2-5(16-4)6-13-7(15-14-6)8(10,11)12;1-4-2-7-3-5(6)8-4;5-4-3-6-1-2-7-4;1-2/h2-8H,9H2,1H3;2-6H,1H3,(H,12,13,14);1-2H,3H2;2-3H,1H3,(H2,6,8);1-3H;2H2.
What are the key properties of CID 159429171?
CID 159429171 has a molecular weight of 1187.16 g/mol, XLogP of 10.52, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159429171 is sourced from PubChem (CID 159429171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).