2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid

C27H30N2O2 — CID 164851886

IUPAC2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid
SMILESCN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C27H30N2O2/c1-27(2)23-15-17(28(3)4)11-13-21(23)25(19-9-7-8-10-20(19)26(30)31)22-14-12-18(29(5)6)16-24(22)27/h7-16,25H,1-6H3,(H,30,31)
InChIKeyHBZRBIGSSFHECI-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.34
Rot. Bonds4

About 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid

2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid (PubChem CID 164851886) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid
PubChem CID164851886
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid
SMILESCN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C2c1ccccc1C(=O)O
InChIInChI=1S/C27H30N2O2/c1-27(2)23-15-17(28(3)4)11-13-21(23)25(19-9-7-8-10-20(19)26(30)31)22-14-12-18(29(5)6)16-24(22)27/h7-16,25H,1-6H3,(H,30,31)
InChIKeyHBZRBIGSSFHECI-UHFFFAOYSA-N
XLogP5.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic 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 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid?
The IUPAC name of 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid (CID 164851886) is 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid?
The canonical SMILES for 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid is CN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C2c1ccccc1C(=O)O.
What is the InChIKey of 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid?
The InChIKey is HBZRBIGSSFHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-27(2)23-15-17(28(3)4)11-13-21(23)25(19-9-7-8-10-20(19)26(30)31)22-14-12-18(29(5)6)16-24(22)27/h7-16,25H,1-6H3,(H,30,31).
What are the key properties of 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid?
2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid has a molecular weight of 414.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(dimethylamino)-10,10-dimethyl-9H-anthracen-9-yl]benzoic acid is sourced from PubChem (CID 164851886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).