3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole

C21H27N — CID 59270902

IUPAC3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole
SMILES[2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C
InChIInChI=1S/C21H27N/c1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7/h8-13H,1-7H3/i8D,9D,12D,13D
InChIKeyOJXMLNBTIJVABO-WBJPXBCQSA-N
MW297.48 g/mol
LogP5.93
Rot. Bonds

About 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole

3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole (PubChem CID 59270902) has the molecular formula C21H27N and a molecular weight of 297.48 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole
PubChem CID59270902
Molecular FormulaC21H27N
Molecular Weight297.48 g/mol
Exact Mass297.24
IUPAC Name3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole
SMILES[2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C
InChIInChI=1S/C21H27N/c1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7/h8-13H,1-7H3/i8D,9D,12D,13D
InChIKeyOJXMLNBTIJVABO-WBJPXBCQSA-N
XLogP5.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole 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 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole?
The IUPAC name of 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole (CID 59270902) is 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole.
What is the SMILES notation for 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole?
The canonical SMILES for 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole is [2H]c1cc2c(c([2H])c1C(C)(C)C)c1c([2H])c(C(C)(C)C)c([2H])cc1n2C.
What is the InChIKey of 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole?
The InChIKey is OJXMLNBTIJVABO-WBJPXBCQSA-N. The full InChI is InChI=1S/C21H27N/c1-20(2,3)14-8-10-18-16(12-14)17-13-15(21(4,5)6)9-11-19(17)22(18)7/h8-13H,1-7H3/i8D,9D,12D,13D.
What are the key properties of 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole?
3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole has a molecular weight of 297.48 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole is sourced from PubChem (CID 59270902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).