3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

C33H20BrN5 — CID 155765300

IUPAC3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cnc2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cnc32)c1
InChIInChI=1S/C33H20BrN5/c34-28-18-26-16-15-25-17-27(19-35-29(25)30(26)36-20-28)21-11-13-24(14-12-21)33-38-31(22-7-3-1-4-8-22)37-32(39-33)23-9-5-2-6-10-23/h1-20H
InChIKeyQDGGKDBPHGUNGC-UHFFFAOYSA-N
MW566.46 g/mol
LogP8.40
Rot. Bonds4

About 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 155765300) has the molecular formula C33H20BrN5 and a molecular weight of 566.46 g/mol. Its IUPAC name is 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID155765300
Molecular FormulaC33H20BrN5
Molecular Weight566.46 g/mol
Exact Mass565.09
IUPAC Name3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cnc2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cnc32)c1
InChIInChI=1S/C33H20BrN5/c34-28-18-26-16-15-25-17-27(19-35-29(25)30(26)36-20-28)21-11-13-24(14-12-21)33-38-31(22-7-3-1-4-8-22)37-32(39-33)23-9-5-2-6-10-23/h1-20H
InChIKeyQDGGKDBPHGUNGC-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 155765294
CID 155765294
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322543
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322553
2-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 18787948
2,4-diphenyl-6-[4-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166737815
2-(4-bromophenyl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 126701419
3-[4-(4-phenylphenyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]quinoline
CID 122426515
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402315
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
2-[4-(3-bromophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90135790
2-[4-[4-(3-bromophenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 139511345
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (CID 155765300) is 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is Brc1cnc2c(ccc3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cnc32)c1.
What is the InChIKey of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is QDGGKDBPHGUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN5/c34-28-18-26-16-15-25-17-27(19-35-29(25)30(26)36-20-28)21-11-13-24(14-12-21)33-38-31(22-7-3-1-4-8-22)37-32(39-33)23-9-5-2-6-10-23/h1-20H.
What are the key properties of 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline 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 3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155765300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).