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

C22H19Br2N — CID 59557273

IUPAC3,6-dibromo-9-(4-tert-butylphenyl)carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H19Br2N/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3
InChIKeyJIWBCHGVZITSFJ-UHFFFAOYSA-N
MW457.21 g/mol
LogP7.61
Rot. Bonds1

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

3,6-dibromo-9-(4-tert-butylphenyl)carbazole (PubChem CID 59557273) has the molecular formula C22H19Br2N and a molecular weight of 457.21 g/mol. Its IUPAC name is 3,6-dibromo-9-(4-tert-butylphenyl)carbazole.

Molecular Properties

Compound Name3,6-dibromo-9-(4-tert-butylphenyl)carbazole
PubChem CID59557273
Molecular FormulaC22H19Br2N
Molecular Weight457.21 g/mol
Exact Mass454.99
IUPAC Name3,6-dibromo-9-(4-tert-butylphenyl)carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C22H19Br2N/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3
InChIKeyJIWBCHGVZITSFJ-UHFFFAOYSA-N
XLogP7.61
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.21
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-(4-tert-butylphenyl)carbazole?
The IUPAC name of 3,6-dibromo-9-(4-tert-butylphenyl)carbazole (CID 59557273) is 3,6-dibromo-9-(4-tert-butylphenyl)carbazole.
What is the SMILES notation for 3,6-dibromo-9-(4-tert-butylphenyl)carbazole?
The canonical SMILES for 3,6-dibromo-9-(4-tert-butylphenyl)carbazole is CC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of 3,6-dibromo-9-(4-tert-butylphenyl)carbazole?
The InChIKey is JIWBCHGVZITSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N/c1-22(2,3)14-4-8-17(9-5-14)25-20-10-6-15(23)12-18(20)19-13-16(24)7-11-21(19)25/h4-13H,1-3H3.
What are the key properties of 3,6-dibromo-9-(4-tert-butylphenyl)carbazole?
3,6-dibromo-9-(4-tert-butylphenyl)carbazole has a molecular weight of 457.21 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-(4-tert-butylphenyl)carbazole is sourced from PubChem (CID 59557273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).