3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid

C27H28N2O4Si — CID 164517277

IUPAC3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)27(20)22-13-16(25(30)31)7-10-19(22)26(32)33-27/h7-15H,1-6H3,(H,30,31)
InChIKeyQDXBSEDMYNDYJW-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.12
Rot. Bonds3

About 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid

3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid (PubChem CID 164517277) has the molecular formula C27H28N2O4Si and a molecular weight of 472.62 g/mol. Its IUPAC name is 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid.

Molecular Properties

Compound Name3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
PubChem CID164517277
Molecular FormulaC27H28N2O4Si
Molecular Weight472.62 g/mol
Exact Mass472.18
IUPAC Name3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)27(20)22-13-16(25(30)31)7-10-19(22)26(32)33-27/h7-15H,1-6H3,(H,30,31)
InChIKeyQDXBSEDMYNDYJW-UHFFFAOYSA-N
XLogP3.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid?
The IUPAC name of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid (CID 164517277) is 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid.
What is the SMILES notation for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid?
The canonical SMILES for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid is CN(C)c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid?
The InChIKey is QDXBSEDMYNDYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4Si/c1-28(2)17-8-11-20-23(14-17)34(5,6)24-15-18(29(3)4)9-12-21(24)27(20)22-13-16(25(30)31)7-10-19(22)26(32)33-27/h7-15H,1-6H3,(H,30,31).
What are the key properties of 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid?
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid has a molecular weight of 472.62 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid is sourced from PubChem (CID 164517277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).