CID 161314465

C79H95BBr3Cl5N10O14Si — CID 161314465

IUPAC—
SMILESC=C=N[Si](C)(C)C.CC1CCC2(CO1)C/C(=N\C#N)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC(=O)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.CNO.Cl.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C6H5BCl2O2.C5H11NSi.CH5NO.ClH/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;1-10-4-5-15(8-19-10)7-13(18-9-17)12-6-11(16)2-3-14(12)20-15;1-9-4-5-14(8-17-9)7-12(16)11-6-10(15)2-3-13(11)18-14;8-5-1-4(7(10)11)2-6(9)3-5;1-5-6-7(2,3)4;1-2-3;/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);2-3,6,10H,4-5,7-8H2,1H3;2-3,6,9H,4-5,7-8H2,1H3;1-3,10-11H;1H2,2-4H3;2-3H,1H3;1H/b;;18-13+;;;;;
InChIKeyUJLZKWZSYGGRIP-HMBSUZHGSA-N
MW1864.56 g/mol
LogP16.40
Rot. Bonds3

About CID 161314465

CID 161314465 (PubChem CID 161314465) has the molecular formula C79H95BBr3Cl5N10O14Si and a molecular weight of 1864.56 g/mol.

Molecular Properties

Compound NameCID 161314465
PubChem CID161314465
Molecular FormulaC79H95BBr3Cl5N10O14Si
Molecular Weight1864.56 g/mol
Exact Mass1858.29
IUPAC Name—
SMILESC=C=N[Si](C)(C)C.CC1CCC2(CO1)C/C(=N\C#N)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC(=O)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.CNO.Cl.OB(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C6H5BCl2O2.C5H11NSi.CH5NO.ClH/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;1-10-4-5-15(8-19-10)7-13(18-9-17)12-6-11(16)2-3-14(12)20-15;1-9-4-5-14(8-17-9)7-12(16)11-6-10(15)2-3-13(11)18-14;8-5-1-4(7(10)11)2-6(9)3-5;1-5-6-7(2,3)4;1-2-3;/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);2-3,6,10H,4-5,7-8H2,1H3;2-3,6,9H,4-5,7-8H2,1H3;1-3,10-11H;1H2,2-4H3;2-3H,1H3;1H/b;;18-13+;;;;;
InChIKeyUJLZKWZSYGGRIP-HMBSUZHGSA-N
XLogP16.40
TPSA313.84 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds3
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.56
LogP ≤ 516.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
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2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride
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6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-one;(6-phenoxyspiro[3H-chromene-2,3'-oxane]-4-ylidene)cyanamide;N-trimethylsilylethenimine
CID 123665909

Frequently Asked Questions

What is the IUPAC name of CID 161314465?
The IUPAC name of CID 161314465 (CID 161314465) is not available.
What is the SMILES notation for CID 161314465?
The canonical SMILES for CID 161314465 is C=C=N[Si](C)(C)C.CC1CCC2(CO1)C/C(=N\C#N)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC(=O)c1cc(Br)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(-c3cc(Cl)cc(Cl)c3)ccc1O2.CC1CCC2(CO1)CC1(N=C(N)N(C)O1)c1cc(Br)ccc1O2.CNO.Cl.OB(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of CID 161314465?
The InChIKey is UJLZKWZSYGGRIP-HMBSUZHGSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3.C16H20BrN3O3.C15H15BrN2O2.C14H15BrO3.C6H5BCl2O2.C5H11NSi.CH5NO.ClH/c1-13-5-6-21(12-28-13)11-22(26-20(25)27(2)30-22)18-9-14(3-4-19(18)29-21)15-7-16(23)10-17(24)8-15;1-10-5-6-15(9-21-10)8-16(19-14(18)20(2)23-16)12-7-11(17)3-4-13(12)22-15;1-10-4-5-15(8-19-10)7-13(18-9-17)12-6-11(16)2-3-14(12)20-15;1-9-4-5-14(8-17-9)7-12(16)11-6-10(15)2-3-13(11)18-14;8-5-1-4(7(10)11)2-6(9)3-5;1-5-6-7(2,3)4;1-2-3;/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H2,25,26);3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,19);2-3,6,10H,4-5,7-8H2,1H3;2-3,6,9H,4-5,7-8H2,1H3;1-3,10-11H;1H2,2-4H3;2-3H,1H3;1H/b;;18-13+;;;;;.
What are the key properties of CID 161314465?
CID 161314465 has a molecular weight of 1864.56 g/mol, XLogP of 16.40, 3 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161314465 is sourced from PubChem (CID 161314465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).