bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane

C57H42Br2N6 — CID 158965727

IUPACbis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane
SMILESBrc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.Brc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.C.Nc1ccccc1-c1cc2ccccn2c1
InChIInChI=1S/2C21H13BrN2.C14H12N2.CH4/c2*22-15-10-8-14(9-11-15)20-21-18(13-16-5-3-4-12-24(16)21)17-6-1-2-7-19(17)23-20;15-14-7-2-1-6-13(14)11-9-12-5-3-4-8-16(12)10-11;/h2*1-13H;1-10H,15H2;1H4
InChIKeyJNEFZCMZVNFLEK-UHFFFAOYSA-N
MW970.81 g/mol
LogP15.97
Rot. Bonds3

About bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane

bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane (PubChem CID 158965727) has the molecular formula C57H42Br2N6 and a molecular weight of 970.81 g/mol. Its IUPAC name is bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane.

Molecular Properties

Compound Namebis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane
PubChem CID158965727
Molecular FormulaC57H42Br2N6
Molecular Weight970.81 g/mol
Exact Mass968.18
IUPAC Namebis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane
SMILESBrc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.Brc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.C.Nc1ccccc1-c1cc2ccccn2c1
InChIInChI=1S/2C21H13BrN2.C14H12N2.CH4/c2*22-15-10-8-14(9-11-15)20-21-18(13-16-5-3-4-12-24(16)21)17-6-1-2-7-19(17)23-20;15-14-7-2-1-6-13(14)11-9-12-5-3-4-8-16(12)10-11;/h2*1-13H;1-10H,15H2;1H4
InChIKeyJNEFZCMZVNFLEK-UHFFFAOYSA-N
XLogP15.97
TPSA65.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.81
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane?
The IUPAC name of bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane (CID 158965727) is bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane.
What is the SMILES notation for bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane?
The canonical SMILES for bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane is Brc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.Brc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1.C.Nc1ccccc1-c1cc2ccccn2c1.
What is the InChIKey of bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane?
The InChIKey is JNEFZCMZVNFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H13BrN2.C14H12N2.CH4/c2*22-15-10-8-14(9-11-15)20-21-18(13-16-5-3-4-12-24(16)21)17-6-1-2-7-19(17)23-20;15-14-7-2-1-6-13(14)11-9-12-5-3-4-8-16(12)10-11;/h2*1-13H;1-10H,15H2;1H4.
What are the key properties of bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane?
bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane has a molecular weight of 970.81 g/mol, XLogP of 15.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(4-bromophenyl)indolizino[3,2-c]quinoline);2-indolizin-2-ylaniline;methane is sourced from PubChem (CID 158965727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).