3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)

C148H162BClN10O6P4Pd — CID 158904607

IUPAC3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H45N5O2.C23H26ClN3O.4C18H15P.C17H27BN2O3.CH4.Pd/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30;1-23(2)12-7-10-17-21(27(26-22(17)23)19-11-5-6-13-28-19)20-16-9-4-3-8-15(16)14-18(24)25-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-10-13(18-22-16(4)11-17(16,5)23-18)20(19-12)14-8-6-7-9-21-14;;/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3;3-4,8-9,14,19H,5-7,10-13H2,1-2H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1H4;
InChIKeyJFWSJUSQWAVIRI-UHFFFAOYSA-N
MW2453.57 g/mol
LogP31.29
Rot. Bonds20

About 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)

3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) (PubChem CID 158904607) has the molecular formula C148H162BClN10O6P4Pd and a molecular weight of 2453.57 g/mol. Its IUPAC name is 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)
PubChem CID158904607
Molecular FormulaC148H162BClN10O6P4Pd
Molecular Weight2453.57 g/mol
Exact Mass2451.04
IUPAC Name3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)
SMILESC.CC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H45N5O2.C23H26ClN3O.4C18H15P.C17H27BN2O3.CH4.Pd/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30;1-23(2)12-7-10-17-21(27(26-22(17)23)19-11-5-6-13-28-19)20-16-9-4-3-8-15(16)14-18(24)25-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-10-13(18-22-16(4)11-17(16,5)23-18)20(19-12)14-8-6-7-9-21-14;;/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3;3-4,8-9,14,19H,5-7,10-13H2,1-2H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1H4;
InChIKeyJFWSJUSQWAVIRI-UHFFFAOYSA-N
XLogP31.29
TPSA152.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002453.57
LogP ≤ 531.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

1,3-bis[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-dichloroisoquinoline;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole;palladium;tetrakis(triphenylphosphane)
CID 158159035
1,3-Bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)
CID 158597129
CID 159097453
CID 159097453
3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-dichloroisoquinoline;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole;diphosphanyl-phosphanyl-(tetraphosphanyl)phosphane;methane;palladium
CID 159610417
2,6-Bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloropyridine;palladium;tetrakis(triphenylphosphane)
CID 159630540
3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;palladium;tetrakis(triphenylphosphane)
CID 159747110
3-Tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline;1,3-dichloroisoquinoline;palladium;tetrakis(triphenylphosphane)
CID 160210253
2,6-dichloropyridine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole;3-[6-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]-2-pyridinyl]-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole;palladium;tetrakis(triphenylphosphane)
CID 160374932
2,6-Bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine;3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;2,6-dichloro-4-(3,5-ditert-butylphenyl)pyridine;palladium;tetrakis(triphenylphosphane)
CID 160679323
3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;1,3-dichloroisoquinoline;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazole;palladium;tetrakis(triphenylphosphane)
CID 161578079
2-Chloro-5-(9-pyridin-3-ylfluoren-9-yl)pyridine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-2-(oxan-2-yl)-4,5,6,7-tetrahydroindazole;methane;2-(oxan-2-yl)-3-[5-(9-pyridin-3-ylfluoren-9-yl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole
CID 161721900

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) (CID 158904607) is 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) is C.CC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1.CC(C)(C)c1cc(B2OC3(C)CC3(C)O2)n(C2CCCCO2)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)?
The InChIKey is JFWSJUSQWAVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O2.C23H26ClN3O.4C18H15P.C17H27BN2O3.CH4.Pd/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30;1-23(2)12-7-10-17-21(27(26-22(17)23)19-11-5-6-13-28-19)20-16-9-4-3-8-15(16)14-18(24)25-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(2,3)12-10-13(18-22-16(4)11-17(16,5)23-18)20(19-12)14-8-6-7-9-21-14;;/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3;3-4,8-9,14,19H,5-7,10-13H2,1-2H3;4*1-15H;10,14H,6-9,11H2,1-5H3;1H4;.
What are the key properties of 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane)?
3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2453.57 g/mol, XLogP of 31.29, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-(oxan-2-yl)pyrazole;3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;3-chloro-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline;methane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158904607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).