bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone

C49H66BrO3PPdS — CID 146014654

IUPACbis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone
SMILESBr[Pd+].CC(=O)c1cc[c-]s1.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C43H61O2P.C6H5OS.BrH.Pd/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-5(7)6-3-2-4-8-6;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;2-3H,1H3;1H;/q;-1;;+2/p-1
InChIKeyBXJOJIBZMFQCOF-UHFFFAOYSA-M
MW952.43 g/mol
LogP14.38
Rot. Bonds10

About bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone

bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone (PubChem CID 146014654) has the molecular formula C49H66BrO3PPdS and a molecular weight of 952.43 g/mol. Its IUPAC name is bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone.

Molecular Properties

Compound Namebis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone
PubChem CID146014654
Molecular FormulaC49H66BrO3PPdS
Molecular Weight952.43 g/mol
Exact Mass950.27
IUPAC Namebis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone
SMILESBr[Pd+].CC(=O)c1cc[c-]s1.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C43H61O2P.C6H5OS.BrH.Pd/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-5(7)6-3-2-4-8-6;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;2-3H,1H3;1H;/q;-1;;+2/p-1
InChIKeyBXJOJIBZMFQCOF-UHFFFAOYSA-M
XLogP14.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.43
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone?
The IUPAC name of bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone (CID 146014654) is bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone.
What is the SMILES notation for bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone?
The canonical SMILES for bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone is Br[Pd+].CC(=O)c1cc[c-]s1.COc1ccc(OC)c(P(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone?
The InChIKey is BXJOJIBZMFQCOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H61O2P.C6H5OS.BrH.Pd/c1-25(2)34-17-35(26(3)4)39(36(18-34)27(5)6)40-37(44-7)9-10-38(45-8)41(40)46(42-19-28-11-29(20-42)13-30(12-28)21-42)43-22-31-14-32(23-43)16-33(15-31)24-43;1-5(7)6-3-2-4-8-6;;/h9-10,17-18,25-33H,11-16,19-24H2,1-8H3;2-3H,1H3;1H;/q;-1;;+2/p-1.
What are the key properties of bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone?
bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone has a molecular weight of 952.43 g/mol, XLogP of 14.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;bromopalladium(1+);1-(2H-thiophen-2-id-5-yl)ethanone is sourced from PubChem (CID 146014654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).