3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide

C40H25BrN2O — CID 164810996

IUPAC3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1ccc2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2c1)c1cccc(Br)c1
InChIInChI=1S/C40H25BrN2O/c41-29-9-7-8-28(23-29)40(44)43-39-15-6-5-10-30(39)25-17-20-37-26(22-25)18-21-38(42-37)27-16-19-35-33-13-2-1-11-31(33)32-12-3-4-14-34(32)36(35)24-27/h1-24H,(H,43,44)
InChIKeyVEYIZKIRTYDFTN-UHFFFAOYSA-N
MW629.56 g/mol
LogP11.04
Rot. Bonds4

About 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide

3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide (PubChem CID 164810996) has the molecular formula C40H25BrN2O and a molecular weight of 629.56 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide
PubChem CID164810996
Molecular FormulaC40H25BrN2O
Molecular Weight629.56 g/mol
Exact Mass628.12
IUPAC Name3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1ccc2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2c1)c1cccc(Br)c1
InChIInChI=1S/C40H25BrN2O/c41-29-9-7-8-28(23-29)40(44)43-39-15-6-5-10-30(39)25-17-20-37-26(22-25)18-21-38(42-37)27-16-19-35-33-13-2-1-11-31(33)32-12-3-4-14-34(32)36(35)24-27/h1-24H,(H,43,44)
InChIKeyVEYIZKIRTYDFTN-UHFFFAOYSA-N
XLogP11.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide (CID 164810996) is 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide is O=C(Nc1ccccc1-c1ccc2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide?
The InChIKey is VEYIZKIRTYDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25BrN2O/c41-29-9-7-8-28(23-29)40(44)43-39-15-6-5-10-30(39)25-17-20-37-26(22-25)18-21-38(42-37)27-16-19-35-33-13-2-1-11-31(33)32-12-3-4-14-34(32)36(35)24-27/h1-24H,(H,43,44).
What are the key properties of 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide?
3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide has a molecular weight of 629.56 g/mol, XLogP of 11.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-triphenylen-2-ylquinolin-6-yl)phenyl]benzamide is sourced from PubChem (CID 164810996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).