9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole

C26H27BrN2O2 — CID 167381688

IUPAC9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H27BrN2O2/c1-25(2,3)16-7-10-21-19(13-16)20-14-17(26(4,5)6)8-11-22(20)28(21)24-15-18(27)9-12-23(24)29(30)31/h7-15H,1-6H3
InChIKeyYICZLXBWENLBRC-UHFFFAOYSA-N
MW479.42 g/mol
LogP8.05
Rot. Bonds2

About 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole

9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole (PubChem CID 167381688) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole
PubChem CID167381688
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H27BrN2O2/c1-25(2,3)16-7-10-21-19(13-16)20-14-17(26(4,5)6)8-11-22(20)28(21)24-15-18(27)9-12-23(24)29(30)31/h7-15H,1-6H3
InChIKeyYICZLXBWENLBRC-UHFFFAOYSA-N
XLogP8.05
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole?
The IUPAC name of 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole (CID 167381688) is 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole.
What is the SMILES notation for 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole?
The canonical SMILES for 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole?
The InChIKey is YICZLXBWENLBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c1-25(2,3)16-7-10-21-19(13-16)20-14-17(26(4,5)6)8-11-22(20)28(21)24-15-18(27)9-12-23(24)29(30)31/h7-15H,1-6H3.
What are the key properties of 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole?
9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole has a molecular weight of 479.42 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-nitrophenyl)-3,6-ditert-butylcarbazole is sourced from PubChem (CID 167381688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).