9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole

C71H54Br2N6O3 — CID 160536867

IUPAC9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole
SMILESBrc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2Cc1ccccc1.NNC(=O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1.O=C(O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H17N3O.C20H15NO2.C19H14BrN.C12H8BrN/c21-22-20(24)15-10-11-19-17(12-15)16-8-4-5-9-18(16)23(19)13-14-6-2-1-3-7-14;22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;20-15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-12H,13,21H2,(H,22,24);1-12H,13H2,(H,22,23);1-12H,13H2;1-7,14H
InChIKeyQWGPXMSWSWSMLH-UHFFFAOYSA-N
MW1199.06 g/mol
LogP17.68
Rot. Bonds8

About 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole

9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole (PubChem CID 160536867) has the molecular formula C71H54Br2N6O3 and a molecular weight of 1199.06 g/mol. Its IUPAC name is 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole.

Molecular Properties

Compound Name9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole
PubChem CID160536867
Molecular FormulaC71H54Br2N6O3
Molecular Weight1199.06 g/mol
Exact Mass1196.26
IUPAC Name9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole
SMILESBrc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2Cc1ccccc1.NNC(=O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1.O=C(O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C20H17N3O.C20H15NO2.C19H14BrN.C12H8BrN/c21-22-20(24)15-10-11-19-17(12-15)16-8-4-5-9-18(16)23(19)13-14-6-2-1-3-7-14;22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;20-15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-12H,13,21H2,(H,22,24);1-12H,13H2,(H,22,23);1-12H,13H2;1-7,14H
InChIKeyQWGPXMSWSWSMLH-UHFFFAOYSA-N
XLogP17.68
TPSA123.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.06
LogP ≤ 517.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole?
The IUPAC name of 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole (CID 160536867) is 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole.
What is the SMILES notation for 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole?
The canonical SMILES for 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole is Brc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2Cc1ccccc1.NNC(=O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1.O=C(O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole?
The InChIKey is QWGPXMSWSWSMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O.C20H15NO2.C19H14BrN.C12H8BrN/c21-22-20(24)15-10-11-19-17(12-15)16-8-4-5-9-18(16)23(19)13-14-6-2-1-3-7-14;22-20(23)15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;20-15-10-11-19-17(12-15)16-8-4-5-9-18(16)21(19)13-14-6-2-1-3-7-14;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-12H,13,21H2,(H,22,24);1-12H,13H2,(H,22,23);1-12H,13H2;1-7,14H.
What are the key properties of 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole?
9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole has a molecular weight of 1199.06 g/mol, XLogP of 17.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-bromocarbazole;9-benzylcarbazole-3-carbohydrazide;9-benzylcarbazole-3-carboxylic acid;3-bromo-9H-carbazole is sourced from PubChem (CID 160536867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).