1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione

C26H26BrNO2 — CID 175135150

IUPAC1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCBr)c2ccccc21.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H16BrNO2.C12H10/c15-9-5-1-2-6-10-16-12-8-4-3-7-11(12)13(17)14(16)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-4,7-8H,1-2,5-6,9-10H2;1-10H
InChIKeyNHOLMTHMZJIRFI-UHFFFAOYSA-N
MW464.40 g/mol
LogP6.52
Rot. Bonds7

About 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione

1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione (PubChem CID 175135150) has the molecular formula C26H26BrNO2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione.

Molecular Properties

Compound Name1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
PubChem CID175135150
Molecular FormulaC26H26BrNO2
Molecular Weight464.40 g/mol
Exact Mass463.11
IUPAC Name1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
SMILESO=C1C(=O)N(CCCCCCBr)c2ccccc21.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H16BrNO2.C12H10/c15-9-5-1-2-6-10-16-12-8-4-3-7-11(12)13(17)14(16)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-4,7-8H,1-2,5-6,9-10H2;1-10H
InChIKeyNHOLMTHMZJIRFI-UHFFFAOYSA-N
XLogP6.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione?
The IUPAC name of 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione (CID 175135150) is 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione.
What is the SMILES notation for 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione?
The canonical SMILES for 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione is O=C1C(=O)N(CCCCCCBr)c2ccccc21.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione?
The InChIKey is NHOLMTHMZJIRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2.C12H10/c15-9-5-1-2-6-10-16-12-8-4-3-7-11(12)13(17)14(16)18;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-4,7-8H,1-2,5-6,9-10H2;1-10H.
What are the key properties of 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione?
1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione has a molecular weight of 464.40 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione is sourced from PubChem (CID 175135150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).