[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane

C30H36BN2O7P2- — CID 161238424

IUPAC[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.[2H][C-](B=O)PP
InChIInChI=1S/C28H28N2O6.CH4BOP2.CH4/c1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6;3-2-1-5-4;/h7-16H,1-6H3;1,5H,4H2;1H4/q;-1;/i;1D;
InChIKeyUZRGCAJRZLBYFP-RUHRIWTCSA-N
MW610.39 g/mol
LogP6.62
Rot. Bonds4

About [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane

[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane (PubChem CID 161238424) has the molecular formula C30H36BN2O7P2- and a molecular weight of 610.39 g/mol. Its IUPAC name is [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane.

Molecular Properties

Compound Name[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane
PubChem CID161238424
Molecular FormulaC30H36BN2O7P2-
Molecular Weight610.39 g/mol
Exact Mass610.22
IUPAC Name[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.[2H][C-](B=O)PP
InChIInChI=1S/C28H28N2O6.CH4BOP2.CH4/c1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6;3-2-1-5-4;/h7-16H,1-6H3;1,5H,4H2;1H4/q;-1;/i;1D;
InChIKeyUZRGCAJRZLBYFP-RUHRIWTCSA-N
XLogP6.62
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.39
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 20743201
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450659
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733346
tert-butyl 2-ethenyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733689
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399044
ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 122385816
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11198879

Frequently Asked Questions

What is the IUPAC name of [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane?
The IUPAC name of [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane (CID 161238424) is [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane.
What is the SMILES notation for [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane?
The canonical SMILES for [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane is C.CC(C)(C)OC(=O)N1C(=O)C2=C(c3ccccc3)N(C(=O)OC(C)(C)C)C(=O)C2=C1c1ccccc1.[2H][C-](B=O)PP.
What is the InChIKey of [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane?
The InChIKey is UZRGCAJRZLBYFP-RUHRIWTCSA-N. The full InChI is InChI=1S/C28H28N2O6.CH4BOP2.CH4/c1-27(2,3)35-25(33)29-21(17-13-9-7-10-14-17)19-20(23(29)31)22(18-15-11-8-12-16-18)30(24(19)32)26(34)36-28(4,5)6;3-2-1-5-4;/h7-16H,1-6H3;1,5H,4H2;1H4/q;-1;/i;1D;.
What are the key properties of [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane?
[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane has a molecular weight of 610.39 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane is sourced from PubChem (CID 161238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).