Sir-6-cooh

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)C1=CC2=C(C=C1)C3(C4=C([Si]2(C)C)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3
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
MW472.60 g/mol
LogP—
Rot. Bonds3

About Sir-6-cooh

Sir-6-cooh (PubChem CID 164517277) has the molecular formula C27H28N2O4Si and a molecular weight of 472.60 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 NameSir-6-cooh
PubChem CID164517277
Molecular FormulaC27H28N2O4Si
Molecular Weight472.60 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)C1=CC2=C(C=C1)C3(C4=C([Si]2(C)C)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3
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
XLogP—
TPSA70.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity793

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Sir-6-cooh?
The IUPAC name of Sir-6-cooh (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 Sir-6-cooh?
The canonical SMILES for Sir-6-cooh is CN(C)C1=CC2=C(C=C1)C3(C4=C([Si]2(C)C)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3.
What is the InChIKey of Sir-6-cooh?
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 Sir-6-cooh?
Sir-6-cooh has a molecular weight of 472.60 g/mol, XLogP of not available, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Sir-6-cooh is sourced from PubChem (CID 164517277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).