3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole

C46H42Br4N2 — CID 139075116

IUPAC3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole
SMILESCC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/2C23H21Br2N/c2*1-23(2,3)16-6-4-15(5-7-16)14-26-21-10-8-17(24)12-19(21)20-13-18(25)9-11-22(20)26/h2*4-13H,14H2,1-3H3
InChIKeyFEDIMDSBAGYABE-UHFFFAOYSA-N
MW942.47 g/mol
LogP15.33
Rot. Bonds4

About 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole

3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole (PubChem CID 139075116) has the molecular formula C46H42Br4N2 and a molecular weight of 942.47 g/mol. Its IUPAC name is 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole
PubChem CID139075116
Molecular FormulaC46H42Br4N2
Molecular Weight942.47 g/mol
Exact Mass938.01
IUPAC Name3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole
SMILESCC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/2C23H21Br2N/c2*1-23(2,3)16-6-4-15(5-7-16)14-26-21-10-8-17(24)12-19(21)20-13-18(25)9-11-22(20)26/h2*4-13H,14H2,1-3H3
InChIKeyFEDIMDSBAGYABE-UHFFFAOYSA-N
XLogP15.33
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.47
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole 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-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole?
The IUPAC name of 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole (CID 139075116) is 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole.
What is the SMILES notation for 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole?
The canonical SMILES for 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole is CC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.CC(C)(C)c1ccc(Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole?
The InChIKey is FEDIMDSBAGYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21Br2N/c2*1-23(2,3)16-6-4-15(5-7-16)14-26-21-10-8-17(24)12-19(21)20-13-18(25)9-11-22(20)26/h2*4-13H,14H2,1-3H3.
What are the key properties of 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole?
3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole has a molecular weight of 942.47 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-[(4-tert-butylphenyl)methyl]carbazole is sourced from PubChem (CID 139075116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).