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

C52H74BCl3N6O4P8Pd — CID 159610417

IUPAC3-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
SMILESC.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.PPPPP(P)PP.[Pd]
InChIInChI=1S/C23H26ClN3O.C19H29BN2O3.C9H5Cl2N.CH4.H10P8.Pd/c1-23(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;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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;;1-4-6-7-8(3)5-2;/h3-4,8-9,14,19H,5-7,10-13H2,1-2H3;14H,5-12H2,1-4H3;1-5H;1H4;4-7H,1-3H2;
InChIKeyFMFKLHFWLKCXDJ-UHFFFAOYSA-N
MW1318.58 g/mol
LogP17.31
Rot. Bonds8

About 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

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 (PubChem CID 159610417) has the molecular formula C52H74BCl3N6O4P8Pd and a molecular weight of 1318.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159610417
Molecular FormulaC52H74BCl3N6O4P8Pd
Molecular Weight1318.58 g/mol
Exact Mass1316.19
IUPAC Name3-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
SMILESC.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.PPPPP(P)PP.[Pd]
InChIInChI=1S/C23H26ClN3O.C19H29BN2O3.C9H5Cl2N.CH4.H10P8.Pd/c1-23(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;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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;;1-4-6-7-8(3)5-2;/h3-4,8-9,14,19H,5-7,10-13H2,1-2H3;14H,5-12H2,1-4H3;1-5H;1H4;4-7H,1-3H2;
InChIKeyFMFKLHFWLKCXDJ-UHFFFAOYSA-N
XLogP17.31
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.58
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-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 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
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
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
1-Chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160927923
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC1(C)CCCc2c1nn(C1CCCCO1)c2-c1nc(Cl)cc2ccccc12.CC1(C)CCCc2c1nn(C1CCCCO1)c2B1OC2(C)CC2(C)O1.Clc1cc2ccccc2c(Cl)n1.PPPPP(P)PP.[Pd].
What is the InChIKey of 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?
The InChIKey is FMFKLHFWLKCXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O.C19H29BN2O3.C9H5Cl2N.CH4.H10P8.Pd/c1-23(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;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;10-8-5-6-3-1-2-4-7(6)9(11)12-8;;1-4-6-7-8(3)5-2;/h3-4,8-9,14,19H,5-7,10-13H2,1-2H3;14H,5-12H2,1-4H3;1-5H;1H4;4-7H,1-3H2;.
What are the key properties of 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?
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 has a molecular weight of 1318.58 g/mol, XLogP of 17.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159610417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).