CID 158290177

C89H64BBr4ClN5O4S4 — CID 158290177

IUPAC—
SMILESBrc1ccc(-c2nc3ccccc3c3sc4ccccc4c23)cc1.Nc1ccccc1-c1cc2ccccc2s1.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1cc2ccccc2s1)c1ccc(Br)cc1.O[B]Oc1cc2ccccc2s1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H14BrNOS.C21H12BrNS.C14H11NS.C12H11N.C8H6BO2S.C7H4BrClO.C6H6BrN/c22-16-11-9-14(10-12-16)21(24)23-18-7-3-2-6-17(18)20-13-15-5-1-4-8-19(15)25-20;22-14-11-9-13(10-12-14)20-19-16-6-2-4-8-18(16)24-21(19)15-5-1-3-7-17(15)23-20;15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-9-11-8-5-6-3-1-2-4-7(6)12-8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-13H,(H,23,24);1-12H;1-9H,15H2;1-10,13H;1-5,10H;1-4H;1-4H,8H2
InChIKeyQUHKTDQBALXMKK-UHFFFAOYSA-N
MW1761.67 g/mol
LogP27.86
Rot. Bonds10

About CID 158290177

CID 158290177 (PubChem CID 158290177) has the molecular formula C89H64BBr4ClN5O4S4 and a molecular weight of 1761.67 g/mol.

Molecular Properties

Compound NameCID 158290177
PubChem CID158290177
Molecular FormulaC89H64BBr4ClN5O4S4
Molecular Weight1761.67 g/mol
Exact Mass1756.04
IUPAC Name—
SMILESBrc1ccc(-c2nc3ccccc3c3sc4ccccc4c23)cc1.Nc1ccccc1-c1cc2ccccc2s1.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1cc2ccccc2s1)c1ccc(Br)cc1.O[B]Oc1cc2ccccc2s1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H14BrNOS.C21H12BrNS.C14H11NS.C12H11N.C8H6BO2S.C7H4BrClO.C6H6BrN/c22-16-11-9-14(10-12-16)21(24)23-18-7-3-2-6-17(18)20-13-15-5-1-4-8-19(15)25-20;22-14-11-9-13(10-12-14)20-19-16-6-2-4-8-18(16)24-21(19)15-5-1-3-7-17(15)23-20;15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-9-11-8-5-6-3-1-2-4-7(6)12-8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-13H,(H,23,24);1-12H;1-9H,15H2;1-10,13H;1-5,10H;1-4H;1-4H,8H2
InChIKeyQUHKTDQBALXMKK-UHFFFAOYSA-N
XLogP27.86
TPSA152.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001761.67
LogP ≤ 527.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophen-2-yl)aniline;1-benzothiophen-2-ylboronic acid;N-[2-(1-benzothiophen-2-yl)phenyl]-4-bromobenzamide;2-bromoaniline;4-bromobenzoyl chloride;6-(4-bromophenyl)-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;9-[4-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163581195
CID 159289381
CID 159289381
N-[2-(1-benzothiophen-2-yl)phenyl]-3,5-dibromobenzamide
CID 129086159
CID 158740415
CID 158740415
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
6-(3,5-dibromophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129086165
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 153268121
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
4-bromo-N-[2-(2-phenylquinolin-7-yl)phenyl]benzamide
CID 164810877
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(2-phenylquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 160727234

Frequently Asked Questions

What is the IUPAC name of CID 158290177?
The IUPAC name of CID 158290177 (CID 158290177) is not available.
What is the SMILES notation for CID 158290177?
The canonical SMILES for CID 158290177 is Brc1ccc(-c2nc3ccccc3c3sc4ccccc4c23)cc1.Nc1ccccc1-c1cc2ccccc2s1.Nc1ccccc1Br.O=C(Cl)c1ccc(Br)cc1.O=C(Nc1ccccc1-c1cc2ccccc2s1)c1ccc(Br)cc1.O[B]Oc1cc2ccccc2s1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of CID 158290177?
The InChIKey is QUHKTDQBALXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNOS.C21H12BrNS.C14H11NS.C12H11N.C8H6BO2S.C7H4BrClO.C6H6BrN/c22-16-11-9-14(10-12-16)21(24)23-18-7-3-2-6-17(18)20-13-15-5-1-4-8-19(15)25-20;22-14-11-9-13(10-12-14)20-19-16-6-2-4-8-18(16)24-21(19)15-5-1-3-7-17(15)23-20;15-12-7-3-2-6-11(12)14-9-10-5-1-4-8-13(10)16-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-9-11-8-5-6-3-1-2-4-7(6)12-8;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-2-4-6(5)8/h1-13H,(H,23,24);1-12H;1-9H,15H2;1-10,13H;1-5,10H;1-4H;1-4H,8H2.
What are the key properties of CID 158290177?
CID 158290177 has a molecular weight of 1761.67 g/mol, XLogP of 27.86, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158290177 is sourced from PubChem (CID 158290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).