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)

C137H141BCl2N8O5P4Pd — CID 158159035

IUPAC1,3-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)
SMILESCC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H47N5O2.C19H29BN2O3.4C18H15P.C9H5Cl2N.Pd/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-17(2)10-7-8-13-15(17)21-22(14-9-5-6-11-23-14)16(13)20-24-18(3)12-19(18,4)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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;14H,5-12H2,1-4H3;4*1-15H;1-5H;
InChIKeyFWATUHMEGVGKDM-UHFFFAOYSA-N
MW2291.72 g/mol
LogP28.77
Rot. Bonds18

About 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)

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) (PubChem CID 158159035) has the molecular formula C137H141BCl2N8O5P4Pd and a molecular weight of 2291.72 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1,3-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)
PubChem CID158159035
Molecular FormulaC137H141BCl2N8O5P4Pd
Molecular Weight2291.72 g/mol
Exact Mass2288.85
IUPAC Name1,3-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)
SMILESCC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H47N5O2.C19H29BN2O3.4C18H15P.C9H5Cl2N.Pd/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-17(2)10-7-8-13-15(17)21-22(14-9-5-6-11-23-14)16(13)20-24-18(3)12-19(18,4)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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;14H,5-12H2,1-4H3;4*1-15H;1-5H;
InChIKeyFWATUHMEGVGKDM-UHFFFAOYSA-N
XLogP28.77
TPSA125.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.72
LogP ≤ 528.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 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) with MolForge

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Related Compounds

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
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
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 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1cc2ccccc2c(-c2c3c(nn2C2CCCCO2)C(C)(C)CCC3)n1.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.[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 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)?
The InChIKey is FWATUHMEGVGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O2.C19H29BN2O3.4C18H15P.C9H5Cl2N.Pd/c1-36(2)19-11-15-26-32(41(39-34(26)36)29-17-7-9-21-43-29)28-23-24-13-5-6-14-25(24)31(38-28)33-27-16-12-20-37(3,4)35(27)40-42(33)30-18-8-10-22-44-30;1-17(2)10-7-8-13-15(17)21-22(14-9-5-6-11-23-14)16(13)20-24-18(3)12-19(18,4)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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h5-6,13-14,23,29-30H,7-12,15-22H2,1-4H3;14H,5-12H2,1-4H3;4*1-15H;1-5H;.
What are the key properties of 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)?
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) has a molecular weight of 2291.72 g/mol, XLogP of 28.77, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158159035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).