3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid

C26H28BN3O2 — CID 70376476

IUPAC3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid
SMILESCN(C)C(=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)N(C)C
InChIInChI=1S/C26H28BN3O2/c1-29(2)25(30(3)4)23(26(31)32)28-24(20-14-8-5-9-15-20)27(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,31,32)/b28-24+
InChIKeyINPCBGAPDRICHF-ZZIIXHQDSA-N
MW425.34 g/mol
LogP2.70
Rot. Bonds8

About 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid

3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid (PubChem CID 70376476) has the molecular formula C26H28BN3O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid
PubChem CID70376476
Molecular FormulaC26H28BN3O2
Molecular Weight425.34 g/mol
Exact Mass425.23
IUPAC Name3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid
SMILESCN(C)C(=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)N(C)C
InChIInChI=1S/C26H28BN3O2/c1-29(2)25(30(3)4)23(26(31)32)28-24(20-14-8-5-9-15-20)27(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,31,32)/b28-24+
InChIKeyINPCBGAPDRICHF-ZZIIXHQDSA-N
XLogP2.70
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid?
The IUPAC name of 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid (CID 70376476) is 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid.
What is the SMILES notation for 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid?
The canonical SMILES for 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid is CN(C)C(=C(/N=C(/B(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)O)N(C)C.
What is the InChIKey of 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid?
The InChIKey is INPCBGAPDRICHF-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H28BN3O2/c1-29(2)25(30(3)4)23(26(31)32)28-24(20-14-8-5-9-15-20)27(21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,1-4H3,(H,31,32)/b28-24+.
What are the key properties of 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid?
3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid has a molecular weight of 425.34 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(dimethylamino)-2-[[diphenylboranyl(phenyl)methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 70376476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).