4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine

C34H21BrN2 — CID 142744079

IUPAC4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine
SMILESBrc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C34H21BrN2/c35-29-20-19-28(32-26-17-9-7-15-24(26)25-16-8-10-18-27(25)33(29)32)31-21-30(22-11-3-1-4-12-22)36-34(37-31)23-13-5-2-6-14-23/h1-21H
InChIKeyDMLVDHYAVBSVJB-UHFFFAOYSA-N
MW537.46 g/mol
LogP9.70
Rot. Bonds3

About 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine

4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine (PubChem CID 142744079) has the molecular formula C34H21BrN2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine
PubChem CID142744079
Molecular FormulaC34H21BrN2
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine
SMILESBrc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c3ccccc3c3ccccc3c12
InChIInChI=1S/C34H21BrN2/c35-29-20-19-28(32-26-17-9-7-15-24(26)25-16-8-10-18-27(25)33(29)32)31-21-30(22-11-3-1-4-12-22)36-34(37-31)23-13-5-2-6-14-23/h1-21H
InChIKeyDMLVDHYAVBSVJB-UHFFFAOYSA-N
XLogP9.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-4,6-diphenylpyrimidine
CID 609721
(2-Bromo-4-isopropyl-phenyl)-ethyl-(4-methyl-6-naphthalen-1-yl-pyrimidin-2-yl)-amine
CID 44266496
4-(4-Bromophenyl)-2,6-diphenylpyrimidine
CID 1714899
4-(3,5-Dibromophenyl)-2,6-diphenylpyrimidine
CID 23139721
2-(3-Bromophenyl)-4,6-diphenylpyrimidine
CID 58943181
4-(3-Bromophenyl)-2,6-diphenylpyrimidine
CID 58943285
4-(Biphenyl-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine
CID 89992073
2-(3-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177650258
2-(4-Bromophenyl)benzo[h]quinazolin-4-amine;hydrochloride
CID 177653342
2,4,6-Tris(4-bromophenyl)pyrimidine
CID 635902
2-(4-Bromophenyl)-4-fluoro-6-(4-methylphenyl)pyrimidine
CID 154722559
Quinazoline, 2-(4-bromophenyl)-4-phenyl-
CID 11325886

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine (CID 142744079) is 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine is Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c3ccccc3c3ccccc3c12.
What is the InChIKey of 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine?
The InChIKey is DMLVDHYAVBSVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrN2/c35-29-20-19-28(32-26-17-9-7-15-24(26)25-16-8-10-18-27(25)33(29)32)31-21-30(22-11-3-1-4-12-22)36-34(37-31)23-13-5-2-6-14-23/h1-21H.
What are the key properties of 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine?
4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine has a molecular weight of 537.46 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromotriphenylen-1-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 142744079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).