bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride

C91H127BBr4ClIN10O10 — CID 159594882

IUPACbis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
SMILESBrc1cccnc1Br.C.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1
InChIInChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C10H18INO2.C6H7BO2.C5H3Br2N.3CH4.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;8H,4-7H2,1-3H3;1-5,8-9H;1-3H;3*1H4;1H
InChIKeyBIQIBWODMQFGFD-UHFFFAOYSA-N
MW2013.86 g/mol
LogP23.12
Rot. Bonds7

About bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride

bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride (PubChem CID 159594882) has the molecular formula C91H127BBr4ClIN10O10 and a molecular weight of 2013.86 g/mol. Its IUPAC name is bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride.

Molecular Properties

Compound Namebis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
PubChem CID159594882
Molecular FormulaC91H127BBr4ClIN10O10
Molecular Weight2013.86 g/mol
Exact Mass2008.53
IUPAC Namebis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
SMILESBrc1cccnc1Br.C.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1
InChIInChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C10H18INO2.C6H7BO2.C5H3Br2N.3CH4.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;8H,4-7H2,1-3H3;1-5,8-9H;1-3H;3*1H4;1H
InChIKeyBIQIBWODMQFGFD-UHFFFAOYSA-N
XLogP23.12
TPSA235.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002013.86
LogP ≤ 523.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The IUPAC name of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride (CID 159594882) is bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride.
What is the SMILES notation for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The canonical SMILES for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride is Brc1cccnc1Br.C.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1.
What is the InChIKey of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The InChIKey is BIQIBWODMQFGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C10H18INO2.C6H7BO2.C5H3Br2N.3CH4.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;8H,4-7H2,1-3H3;1-5,8-9H;1-3H;3*1H4;1H.
What are the key properties of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride has a molecular weight of 2013.86 g/mol, XLogP of 23.12, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride is sourced from PubChem (CID 159594882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).