1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium

C50H48ClN2O2Pd- — CID 162097234

IUPAC1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium
SMILESC.ClC1(c2coc3ccccc23)CN(C(c2ccccc2)c2ccccc2)C1.[CH3-].[Pd].c1ccc(C(c2ccccc2)N2CC(c3coc4ccccc34)C2)cc1
InChIInChI=1S/C24H20ClNO.C24H21NO.CH4.CH3.Pd/c25-24(21-15-27-22-14-8-7-13-20(21)22)16-26(17-24)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19;1-3-9-18(10-4-1)24(19-11-5-2-6-12-19)25-15-20(16-25)22-17-26-23-14-8-7-13-21(22)23;;;/h1-15,23H,16-17H2;1-14,17,20,24H,15-16H2;1H4;1H3;/q;;;-1;
InChIKeyVCQKTPWCPYNQGQ-UHFFFAOYSA-N
MW850.82 g/mol
LogP12.68
Rot. Bonds8

About 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium

1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium (PubChem CID 162097234) has the molecular formula C50H48ClN2O2Pd- and a molecular weight of 850.82 g/mol. Its IUPAC name is 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium.

Molecular Properties

Compound Name1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium
PubChem CID162097234
Molecular FormulaC50H48ClN2O2Pd-
Molecular Weight850.82 g/mol
Exact Mass849.24
IUPAC Name1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium
SMILESC.ClC1(c2coc3ccccc23)CN(C(c2ccccc2)c2ccccc2)C1.[CH3-].[Pd].c1ccc(C(c2ccccc2)N2CC(c3coc4ccccc34)C2)cc1
InChIInChI=1S/C24H20ClNO.C24H21NO.CH4.CH3.Pd/c25-24(21-15-27-22-14-8-7-13-20(21)22)16-26(17-24)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19;1-3-9-18(10-4-1)24(19-11-5-2-6-12-19)25-15-20(16-25)22-17-26-23-14-8-7-13-21(22)23;;;/h1-15,23H,16-17H2;1-14,17,20,24H,15-16H2;1H4;1H3;/q;;;-1;
InChIKeyVCQKTPWCPYNQGQ-UHFFFAOYSA-N
XLogP12.68
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.82
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 157397351
1-benzhydryl-3-(1-benzofuran-2-yl)azetidine
CID 67154723
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
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(3R)-3-(1-benzofuran-3-yl)pyrrolidine
CID 96625875
1-benzhydryl-3-(chloromethyl)azetidine
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3-benzhydryl-1-benzofuran
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[1-(1-benzofuran-3-yl)cyclobutyl]methanol
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3-(1-benzofuran-3-yl)azetidin-3-ol
CID 142712047

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium?
The IUPAC name of 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium (CID 162097234) is 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium.
What is the SMILES notation for 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium?
The canonical SMILES for 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium is C.ClC1(c2coc3ccccc23)CN(C(c2ccccc2)c2ccccc2)C1.[CH3-].[Pd].c1ccc(C(c2ccccc2)N2CC(c3coc4ccccc34)C2)cc1.
What is the InChIKey of 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium?
The InChIKey is VCQKTPWCPYNQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO.C24H21NO.CH4.CH3.Pd/c25-24(21-15-27-22-14-8-7-13-20(21)22)16-26(17-24)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19;1-3-9-18(10-4-1)24(19-11-5-2-6-12-19)25-15-20(16-25)22-17-26-23-14-8-7-13-21(22)23;;;/h1-15,23H,16-17H2;1-14,17,20,24H,15-16H2;1H4;1H3;/q;;;-1;.
What are the key properties of 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium?
1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium has a molecular weight of 850.82 g/mol, XLogP of 12.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium is sourced from PubChem (CID 162097234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).