5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine

C33H20BrN5 — CID 129200755

IUPAC5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccncc23)c1
InChIInChI=1S/C33H20BrN5/c34-25-18-23(30-28-20-35-16-15-26(28)27-13-7-8-14-29(27)36-30)17-24(19-25)33-38-31(21-9-3-1-4-10-21)37-32(39-33)22-11-5-2-6-12-22/h1-20H
InChIKeyAAGUKARJZDHXFJ-UHFFFAOYSA-N
MW566.46 g/mol
LogP8.40
Rot. Bonds4

About 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine

5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine (PubChem CID 129200755) has the molecular formula C33H20BrN5 and a molecular weight of 566.46 g/mol. Its IUPAC name is 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine.

Molecular Properties

Compound Name5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
PubChem CID129200755
Molecular FormulaC33H20BrN5
Molecular Weight566.46 g/mol
Exact Mass565.09
IUPAC Name5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccncc23)c1
InChIInChI=1S/C33H20BrN5/c34-25-18-23(30-28-20-35-16-15-26(28)27-13-7-8-14-29(27)36-30)17-24(19-25)33-38-31(21-9-3-1-4-10-21)37-32(39-33)22-11-5-2-6-12-22/h1-20H
InChIKeyAAGUKARJZDHXFJ-UHFFFAOYSA-N
XLogP8.40
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 1973
CID 1973
CID 5328082
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CID 2072948
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CID 44435028
CID 44435028
CID 1488106
CID 1488106
CID 3233670
CID 3233670
CID 10180415
CID 10180415
CID 10319941
CID 10319941
CID 10895093
CID 10895093
CID 11261214
CID 11261214
CID 11284297
CID 11284297
CID 11306409
CID 11306409

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?
The IUPAC name of 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine (CID 129200755) is 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine.
What is the SMILES notation for 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?
The canonical SMILES for 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine is Brc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2nc3ccccc3c3ccncc23)c1.
What is the InChIKey of 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?
The InChIKey is AAGUKARJZDHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN5/c34-25-18-23(30-28-20-35-16-15-26(28)27-13-7-8-14-29(27)36-30)17-24(19-25)33-38-31(21-9-3-1-4-10-21)37-32(39-33)22-11-5-2-6-12-22/h1-20H.
What are the key properties of 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine?
5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine has a molecular weight of 566.46 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 129200755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).