CID 165100219

C83H85B2Br3F4N11O10- — CID 165100219

IUPAC—
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.N#Cc1ccc(CO)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[B-]
InChIInChI=1S/C23H24FN3O3.C18H16FN3O.C16H28BNO4.C13H8BrFN2O.C8H6FNO.C5H3Br2N.B/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24;19-16-10-13(11-20)4-5-15(16)12-23-18-3-1-2-17(22-18)14-6-8-21-9-7-14;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-8-3-6(4-10)1-2-7(8)5-11;6-4-2-1-3-5(7)8-4;/h4-9,13H,10-12,15H2,1-3H3;1-6,10,21H,7-9,12H2;8H,9-11H2,1-7H3;1-6H,8H2;1-3,11H,5H2;1-3H;/q;;;;;;-1
InChIKeyUJAZXHREOKQPDI-UHFFFAOYSA-N
MW1733.99 g/mol
LogP17.78
Rot. Bonds13

About CID 165100219

CID 165100219 (PubChem CID 165100219) has the molecular formula C83H85B2Br3F4N11O10- and a molecular weight of 1733.99 g/mol.

Molecular Properties

Compound NameCID 165100219
PubChem CID165100219
Molecular FormulaC83H85B2Br3F4N11O10-
Molecular Weight1733.99 g/mol
Exact Mass1730.42
IUPAC Name—
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.N#Cc1ccc(CO)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[B-]
InChIInChI=1S/C23H24FN3O3.C18H16FN3O.C16H28BNO4.C13H8BrFN2O.C8H6FNO.C5H3Br2N.B/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24;19-16-10-13(11-20)4-5-15(16)12-23-18-3-1-2-17(22-18)14-6-8-21-9-7-14;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-8-3-6(4-10)1-2-7(8)5-11;6-4-2-1-3-5(7)8-4;/h4-9,13H,10-12,15H2,1-3H3;1-6,10,21H,7-9,12H2;8H,9-11H2,1-7H3;1-6H,8H2;1-3,11H,5H2;1-3H;/q;;;;;;-1
InChIKeyUJAZXHREOKQPDI-UHFFFAOYSA-N
XLogP17.78
TPSA284.21 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.99
LogP ≤ 517.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
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CID 142992969
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
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3-fluoro-4-[[6-[4-(2-oxoethyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 166715618
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164760689
4-bromo-2-methoxyaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159685114
tert-butyl 4-(6-methoxycarbonylnaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 5-bromonaphthalene-2-carboxylate
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2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
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tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 165100219?
The IUPAC name of CID 165100219 (CID 165100219) is not available.
What is the SMILES notation for CID 165100219?
The canonical SMILES for CID 165100219 is Brc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(C#N)cc3F)n2)CC1.N#Cc1ccc(CO)c(F)c1.N#Cc1ccc(COc2cccc(Br)n2)c(F)c1.N#Cc1ccc(COc2cccc(C3=CCNCC3)n2)c(F)c1.[B-].
What is the InChIKey of CID 165100219?
The InChIKey is UJAZXHREOKQPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3.C18H16FN3O.C16H28BNO4.C13H8BrFN2O.C8H6FNO.C5H3Br2N.B/c1-23(2,3)30-22(28)27-11-9-17(10-12-27)20-5-4-6-21(26-20)29-15-18-8-7-16(14-25)13-19(18)24;19-16-10-13(11-20)4-5-15(16)12-23-18-3-1-2-17(22-18)14-6-8-21-9-7-14;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;14-12-2-1-3-13(17-12)18-8-10-5-4-9(7-16)6-11(10)15;9-8-3-6(4-10)1-2-7(8)5-11;6-4-2-1-3-5(7)8-4;/h4-9,13H,10-12,15H2,1-3H3;1-6,10,21H,7-9,12H2;8H,9-11H2,1-7H3;1-6H,8H2;1-3,11H,5H2;1-3H;/q;;;;;;-1.
What are the key properties of CID 165100219?
CID 165100219 has a molecular weight of 1733.99 g/mol, XLogP of 17.78, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165100219 is sourced from PubChem (CID 165100219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).