[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone

C187H247B8N11O19 — CID 172957301

IUPAC[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
SMILESC=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC(C)=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/N)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/O)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CO1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Cc1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H36BNO3.C27H38BNO2.C24H32BNO2.C23H30BNO2.C22H28BNO3.C22H28BNO2.C21H28BN3O2.C21H27BN2O3/c1-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)23(30)22-11-10-18(16-29-22)28-31-26(6,7)27(8,9)32-28;1-18-14-22-23(25(4,5)13-12-24(22,2)3)16-19(18)15-21-11-10-20(17-29-21)28-30-26(6,7)27(8,9)31-28;1-15(2)22(21-9-8-17(14-26-21)25(27)28)18-13-20-19(12-16(18)3)23(4,5)10-11-24(20,6)7;1-15-12-18-19(22(4,5)9-8-21(18,2)3)13-17(15)23(10-11-23)20-7-6-16(14-25-20)24(26)27;1-14-10-17-18(21(4,5)9-8-20(17,2)3)11-16(14)22(13-27-22)19-7-6-15(12-24-19)23(25)26;1-14-11-18-19(22(5,6)10-9-21(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)23(25)26;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(25-23)18-7-6-14(12-24-18)22(26)27;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(24-27)18-7-6-14(12-23-18)22(25)26/h10-11,14-16H,12-13H2,1-9H3;10-11,14,16-17H,12-13,15H2,1-9H3;8-9,12-14,27-28H,10-11H2,1-7H3;6-7,12-14,26-27H,8-11H2,1-5H3;6-7,10-12,25-26H,8-9,13H2,1-5H3;7-8,11-13,25-26H,2,9-10H2,1,3-6H3;6-7,10-12,26-27H,8-9,23H2,1-5H3;6-7,10-12,25-27H,8-9H2,1-5H3/b;;;;;;25-19-;24-19-
InChIKeyONLFBHGMNDOLIK-XAIXBCMZSA-N
MW3039.59 g/mol
LogP29.61
Rot. Bonds24

About [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone

[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone (PubChem CID 172957301) has the molecular formula C187H247B8N11O19 and a molecular weight of 3039.59 g/mol. Its IUPAC name is [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
PubChem CID172957301
Molecular FormulaC187H247B8N11O19
Molecular Weight3039.59 g/mol
Exact Mass3038.94
IUPAC Name[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone
SMILESC=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC(C)=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/N)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/O)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CO1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Cc1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H36BNO3.C27H38BNO2.C24H32BNO2.C23H30BNO2.C22H28BNO3.C22H28BNO2.C21H28BN3O2.C21H27BN2O3/c1-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)23(30)22-11-10-18(16-29-22)28-31-26(6,7)27(8,9)32-28;1-18-14-22-23(25(4,5)13-12-24(22,2)3)16-19(18)15-21-11-10-20(17-29-21)28-30-26(6,7)27(8,9)31-28;1-15(2)22(21-9-8-17(14-26-21)25(27)28)18-13-20-19(12-16(18)3)23(4,5)10-11-24(20,6)7;1-15-12-18-19(22(4,5)9-8-21(18,2)3)13-17(15)23(10-11-23)20-7-6-16(14-25-20)24(26)27;1-14-10-17-18(21(4,5)9-8-20(17,2)3)11-16(14)22(13-27-22)19-7-6-15(12-24-19)23(25)26;1-14-11-18-19(22(5,6)10-9-21(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)23(25)26;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(25-23)18-7-6-14(12-24-18)22(26)27;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(24-27)18-7-6-14(12-23-18)22(25)26/h10-11,14-16H,12-13H2,1-9H3;10-11,14,16-17H,12-13,15H2,1-9H3;8-9,12-14,27-28H,10-11H2,1-7H3;6-7,12-14,26-27H,8-11H2,1-5H3;6-7,10-12,25-26H,8-9,13H2,1-5H3;7-8,11-13,25-26H,2,9-10H2,1,3-6H3;6-7,10-12,26-27H,8-9,23H2,1-5H3;6-7,10-12,25-27H,8-9H2,1-5H3/b;;;;;;25-19-;24-19-
InChIKeyONLFBHGMNDOLIK-XAIXBCMZSA-N
XLogP29.61
TPSA483.37 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003039.59
LogP ≤ 529.61
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone (CID 172957301) is [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone is C=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CC(C)=C(c1ccc(B(O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/N)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1/C(=N/O)c1ccc(B(O)O)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CC1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1C1(c3ccc(B(O)O)cn3)CO1)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Cc1ccc(B3OC(C)(C)C(C)(C)O3)cn1)C(C)(C)CCC2(C)C.
What is the InChIKey of [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
The InChIKey is ONLFBHGMNDOLIK-XAIXBCMZSA-N. The full InChI is InChI=1S/C27H36BNO3.C27H38BNO2.C24H32BNO2.C23H30BNO2.C22H28BNO3.C22H28BNO2.C21H28BN3O2.C21H27BN2O3/c1-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)23(30)22-11-10-18(16-29-22)28-31-26(6,7)27(8,9)32-28;1-18-14-22-23(25(4,5)13-12-24(22,2)3)16-19(18)15-21-11-10-20(17-29-21)28-30-26(6,7)27(8,9)31-28;1-15(2)22(21-9-8-17(14-26-21)25(27)28)18-13-20-19(12-16(18)3)23(4,5)10-11-24(20,6)7;1-15-12-18-19(22(4,5)9-8-21(18,2)3)13-17(15)23(10-11-23)20-7-6-16(14-25-20)24(26)27;1-14-10-17-18(21(4,5)9-8-20(17,2)3)11-16(14)22(13-27-22)19-7-6-15(12-24-19)23(25)26;1-14-11-18-19(22(5,6)10-9-21(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)23(25)26;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(25-23)18-7-6-14(12-24-18)22(26)27;1-13-10-16-17(21(4,5)9-8-20(16,2)3)11-15(13)19(24-27)18-7-6-14(12-23-18)22(25)26/h10-11,14-16H,12-13H2,1-9H3;10-11,14,16-17H,12-13,15H2,1-9H3;8-9,12-14,27-28H,10-11H2,1-7H3;6-7,12-14,26-27H,8-11H2,1-5H3;6-7,10-12,25-26H,8-9,13H2,1-5H3;7-8,11-13,25-26H,2,9-10H2,1,3-6H3;6-7,10-12,26-27H,8-9,23H2,1-5H3;6-7,10-12,25-27H,8-9H2,1-5H3/b;;;;;;25-19-;24-19-.
What are the key properties of [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone?
[6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone has a molecular weight of 3039.59 g/mol, XLogP of 29.61, 24 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(Z)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]-3-pyridinyl]boronic acid;[6-[2-methyl-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-3-pyridinyl]boronic acid;[6-[(Z)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-pyridinyl]boronic acid;[6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]-3-pyridinyl]boronic acid;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;[6-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)oxiran-2-yl]-3-pyridinyl]boronic acid;(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 172957301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).