2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

C33H20BrN3 — CID 165029034

IUPAC2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c2ccccc12
InChIInChI=1S/C33H20BrN3/c34-30-19-18-28(26-16-8-9-17-27(26)30)32-35-31(21-10-2-1-3-11-21)36-33(37-32)29-20-22-12-4-5-13-23(22)24-14-6-7-15-25(24)29/h1-20H
InChIKeyAXLAGYXITOXGJB-UHFFFAOYSA-N
MW538.45 g/mol
LogP9.09
Rot. Bonds3

About 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine

2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (PubChem CID 165029034) has the molecular formula C33H20BrN3 and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
PubChem CID165029034
Molecular FormulaC33H20BrN3
Molecular Weight538.45 g/mol
Exact Mass537.08
IUPAC Name2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c2ccccc12
InChIInChI=1S/C33H20BrN3/c34-30-19-18-28(26-16-8-9-17-27(26)30)32-35-31(21-10-2-1-3-11-21)36-33(37-32)29-20-22-12-4-5-13-23(22)24-14-6-7-15-25(24)29/h1-20H
InChIKeyAXLAGYXITOXGJB-UHFFFAOYSA-N
XLogP9.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 166009866
2-(4-bromonaphthalen-1-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 168801574
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164969936
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
4-[4-(4-bromonaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 166031234
2-(4-bromonaphthalen-1-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 146481095
1-bromo-4-(4-bromonaphthalen-1-yl)naphthalene;2-[4-(4-bromonaphthalen-1-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenylpyrimidine;2-chloro-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159327927
2-(3-phenanthren-9-yl-4-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 175324946
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine (CID 165029034) is 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4c4ccccc34)n2)c2ccccc12.
What is the InChIKey of 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
The InChIKey is AXLAGYXITOXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN3/c34-30-19-18-28(26-16-8-9-17-27(26)30)32-35-31(21-10-2-1-3-11-21)36-33(37-32)29-20-22-12-4-5-13-23(22)24-14-6-7-15-25(24)29/h1-20H.
What are the key properties of 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine?
2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine has a molecular weight of 538.45 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 165029034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).