6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline

C38H32BrN3 — CID 139997623

IUPAC6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
SMILESBrc1ccc2nccc(N3CCN(c4cccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CC3)c2c1
InChIInChI=1S/C38H32BrN3/c39-33-19-20-36-35(28-33)37(21-22-40-36)42-25-23-41(24-26-42)34-18-10-17-32(27-34)38(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,27-28H,23-26H2
InChIKeyGJUIVSMCOUSRHR-UHFFFAOYSA-N
MW610.60 g/mol
LogP8.71
Rot. Bonds6

About 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline

6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline (PubChem CID 139997623) has the molecular formula C38H32BrN3 and a molecular weight of 610.60 g/mol. Its IUPAC name is 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
PubChem CID139997623
Molecular FormulaC38H32BrN3
Molecular Weight610.60 g/mol
Exact Mass609.18
IUPAC Name6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline
SMILESBrc1ccc2nccc(N3CCN(c4cccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CC3)c2c1
InChIInChI=1S/C38H32BrN3/c39-33-19-20-36-35(28-33)37(21-22-40-36)42-25-23-41(24-26-42)34-18-10-17-32(27-34)38(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,27-28H,23-26H2
InChIKeyGJUIVSMCOUSRHR-UHFFFAOYSA-N
XLogP8.71
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?
The IUPAC name of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline (CID 139997623) is 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline.
What is the SMILES notation for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?
The canonical SMILES for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline is Brc1ccc2nccc(N3CCN(c4cccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)CC3)c2c1.
What is the InChIKey of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?
The InChIKey is GJUIVSMCOUSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BrN3/c39-33-19-20-36-35(28-33)37(21-22-40-36)42-25-23-41(24-26-42)34-18-10-17-32(27-34)38(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-22,27-28H,23-26H2.
What are the key properties of 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline?
6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline has a molecular weight of 610.60 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(3-tritylphenyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 139997623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).