tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)

C108H95BrN4O5P4Pd — CID 160528767

IUPACtert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)Nc1ccc2cncc(-c3cc4ccccc4o3)c2c1.CC(C)(C)OC(=O)Nc1ccc2cncc(Br)c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3.4C18H15P.C14H15BrN2O2.Pd/c1-22(2,3)27-21(25)24-16-9-8-15-12-23-13-18(17(15)11-16)20-10-14-6-4-5-7-19(14)26-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)19-13(18)17-10-5-4-9-7-16-8-12(15)11(9)6-10;/h4-13H,1-3H3,(H,24,25);4*1-15H;4-8H,1-3H3,(H,17,18);
InChIKeyQVGGVYXRTWBCGR-UHFFFAOYSA-N
MW1839.19 g/mol
LogP24.12
Rot. Bonds15

About tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)

tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane) (PubChem CID 160528767) has the molecular formula C108H95BrN4O5P4Pd and a molecular weight of 1839.19 g/mol. Its IUPAC name is tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)
PubChem CID160528767
Molecular FormulaC108H95BrN4O5P4Pd
Molecular Weight1839.19 g/mol
Exact Mass1836.45
IUPAC Nametert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)Nc1ccc2cncc(-c3cc4ccccc4o3)c2c1.CC(C)(C)OC(=O)Nc1ccc2cncc(Br)c2c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3.4C18H15P.C14H15BrN2O2.Pd/c1-22(2,3)27-21(25)24-16-9-8-15-12-23-13-18(17(15)11-16)20-10-14-6-4-5-7-19(14)26-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)19-13(18)17-10-5-4-9-7-16-8-12(15)11(9)6-10;/h4-13H,1-3H3,(H,24,25);4*1-15H;4-8H,1-3H3,(H,17,18);
InChIKeyQVGGVYXRTWBCGR-UHFFFAOYSA-N
XLogP24.12
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001839.19
LogP ≤ 524.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane) (CID 160528767) is tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)Nc1ccc2cncc(-c3cc4ccccc4o3)c2c1.CC(C)(C)OC(=O)Nc1ccc2cncc(Br)c2c1.[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 tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is QVGGVYXRTWBCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3.4C18H15P.C14H15BrN2O2.Pd/c1-22(2,3)27-21(25)24-16-9-8-15-12-23-13-18(17(15)11-16)20-10-14-6-4-5-7-19(14)26-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)19-13(18)17-10-5-4-9-7-16-8-12(15)11(9)6-10;/h4-13H,1-3H3,(H,24,25);4*1-15H;4-8H,1-3H3,(H,17,18);.
What are the key properties of tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)?
tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1839.19 g/mol, XLogP of 24.12, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 160528767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).