tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate

C114H99B2Br4IN12O11Y — CID 159229476

IUPACtert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate
SMILESBrc1cc(Br)cc(I)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(Br)cc(Br)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.O.OB(O)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.[Y]
InChIInChI=1S/C59H45N7O2.C21H16BN3O2.C17H17Br2NO2.C11H16BNO4.C6H3Br2I.H2O.Y/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53;26-22(27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-23-18)25-21(14-16)19-9-2-4-11-24-19;1-17(2,3)22-16(21)20-15-6-4-11(5-7-15)12-8-13(18)10-14(19)9-12;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;7-4-1-5(8)3-6(9)2-4;;/h4-38H,1-3H3,(H,64,67);1-14,26-27H;4-10H,1-3H3,(H,20,21);4-7,15-16H,1-3H3,(H,13,14);1-3H;1H2;
InChIKeySJQFNSRJRCVGNB-UHFFFAOYSA-N
MW2370.17 g/mol
LogP26.89
Rot. Bonds18

About tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate

tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate (PubChem CID 159229476) has the molecular formula C114H99B2Br4IN12O11Y and a molecular weight of 2370.17 g/mol. Its IUPAC name is tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate.

Molecular Properties

Compound Nametert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate
PubChem CID159229476
Molecular FormulaC114H99B2Br4IN12O11Y
Molecular Weight2370.17 g/mol
Exact Mass2365.26
IUPAC Nametert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate
SMILESBrc1cc(Br)cc(I)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(Br)cc(Br)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.O.OB(O)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.[Y]
InChIInChI=1S/C59H45N7O2.C21H16BN3O2.C17H17Br2NO2.C11H16BNO4.C6H3Br2I.H2O.Y/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53;26-22(27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-23-18)25-21(14-16)19-9-2-4-11-24-19;1-17(2,3)22-16(21)20-15-6-4-11(5-7-15)12-8-13(18)10-14(19)9-12;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;7-4-1-5(8)3-6(9)2-4;;/h4-38H,1-3H3,(H,64,67);1-14,26-27H;4-10H,1-3H3,(H,20,21);4-7,15-16H,1-3H3,(H,13,14);1-3H;1H2;
InChIKeySJQFNSRJRCVGNB-UHFFFAOYSA-N
XLogP26.89
TPSA343.42 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002370.17
LogP ≤ 526.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate with MolForge

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Related Compounds

tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
CID 155772894
2-(Azetidin-3-yl)-3-phenylpyridine;bis(tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 157123938
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
4-bromo-3-methylpyridine;tert-butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate;tert-butyl N-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]carbamate;carbanide;hypoboric acid;2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-amine;palladium(2+);hydrochloride
CID 160398794
2-(Azetidin-3-yl)-3-phenylpyridine;tert-butyl 3-[3-(4-bromophenyl)-2-pyridinyl]azetidine-1-carboxylate;tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 160420213
sodium;4-[(5-bromo-2-pyridinyl)methyl]morpholine;tert-butyl N-(4-bromonaphthalen-1-yl)carbamate;tert-butyl N-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]boronic acid;4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-amine;hydroxide
CID 160598365
Tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
CID 160606257
Bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 161373263
1-Bromo-3-iodobenzene;4-[3-[3-(3-bromophenyl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 161567574
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;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 162060174

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate?
The IUPAC name of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate (CID 159229476) is tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate.
What is the SMILES notation for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate?
The canonical SMILES for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate is Brc1cc(Br)cc(I)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)cc(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(-c2cc(Br)cc(Br)c2)cc1.CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1.O.OB(O)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.[Y].
What is the InChIKey of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate?
The InChIKey is SJQFNSRJRCVGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N7O2.C21H16BN3O2.C17H17Br2NO2.C11H16BNO4.C6H3Br2I.H2O.Y/c1-59(2,3)68-58(67)64-49-24-22-39(23-25-49)44-32-45(40-14-12-16-42(30-40)47-35-54(50-18-4-8-26-60-50)65-55(36-47)51-19-5-9-27-61-51)34-46(33-44)41-15-13-17-43(31-41)48-37-56(52-20-6-10-28-62-52)66-57(38-48)53-21-7-11-29-63-53;26-22(27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-23-18)25-21(14-16)19-9-2-4-11-24-19;1-17(2,3)22-16(21)20-15-6-4-11(5-7-15)12-8-13(18)10-14(19)9-12;1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16;7-4-1-5(8)3-6(9)2-4;;/h4-38H,1-3H3,(H,64,67);1-14,26-27H;4-10H,1-3H3,(H,20,21);4-7,15-16H,1-3H3,(H,13,14);1-3H;1H2;.
What are the key properties of tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate?
tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate has a molecular weight of 2370.17 g/mol, XLogP of 26.89, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate is sourced from PubChem (CID 159229476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).