4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole

C36H21BrN2O2 — CID 178110346

IUPAC4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C36H21BrN2O2/c37-22-16-19-34(39(40)41)32(20-22)29-13-7-15-35-36(29)30-12-5-6-14-33(30)38(35)23-17-18-28-26-10-2-1-8-24(26)25-9-3-4-11-27(25)31(28)21-23/h1-21H
InChIKeyJJKHTSHMZSIAEZ-UHFFFAOYSA-N
MW593.48 g/mol
LogP10.58
Rot. Bonds3

About 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole

4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole (PubChem CID 178110346) has the molecular formula C36H21BrN2O2 and a molecular weight of 593.48 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole
PubChem CID178110346
Molecular FormulaC36H21BrN2O2
Molecular Weight593.48 g/mol
Exact Mass592.08
IUPAC Name4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole
SMILESO=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C36H21BrN2O2/c37-22-16-19-34(39(40)41)32(20-22)29-13-7-15-35-36(29)30-12-5-6-14-33(30)38(35)23-17-18-28-26-10-2-1-8-24(26)25-9-3-4-11-27(25)31(28)21-23/h1-21H
InChIKeyJJKHTSHMZSIAEZ-UHFFFAOYSA-N
XLogP10.58
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 510.58
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-nitrophenyl)-9-(2-phenylphenyl)carbazole
CID 178110484
6,12-bis(5-bromo-2-nitrophenyl)chrysene
CID 87414674
9-(3-naphthalen-1-yl-4-nitrophenyl)carbazole
CID 121299787
9-(5-carbazol-9-yl-2,4-dinitrophenyl)-4-[9-(5-carbazol-9-yl-2,4-dinitrophenyl)carbazol-4-yl]carbazole
CID 140923114
4-(8-nitronaphthalen-1-yl)-9-phenylcarbazole
CID 142725520
1-bromo-8-(5-bromo-2-nitrophenyl)naphthalene
CID 170668159
4-(2-nitrophenyl)-5,10-diphenylindolo[3,2-b]indole
CID 118197251
3-(9-phenylcarbazol-4-yl)-9-triphenylen-2-ylcarbazole
CID 146270951
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
4-carbazol-9-yl-2-[4-(5-carbazol-9-yl-2-nitrophenyl)-2,5-difluorophenyl]phenol
CID 59146926
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole?
The IUPAC name of 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole (CID 178110346) is 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole.
What is the SMILES notation for 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole?
The canonical SMILES for 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole is O=[N+]([O-])c1ccc(Br)cc1-c1cccc2c1c1ccccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole?
The InChIKey is JJKHTSHMZSIAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrN2O2/c37-22-16-19-34(39(40)41)32(20-22)29-13-7-15-35-36(29)30-12-5-6-14-33(30)38(35)23-17-18-28-26-10-2-1-8-24(26)25-9-3-4-11-27(25)31(28)21-23/h1-21H.
What are the key properties of 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole?
4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole has a molecular weight of 593.48 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-nitrophenyl)-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 178110346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).