2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine

C30H19BrN2 — CID 174496201

IUPAC2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2cc(-c3ccccc3)cc(-c3ncccn3)c2)c2ccccc12
InChIInChI=1S/C30H19BrN2/c31-29-26-13-6-4-11-24(26)28(25-12-5-7-14-27(25)29)22-17-21(20-9-2-1-3-10-20)18-23(19-22)30-32-15-8-16-33-30/h1-19H
InChIKeyPGRAGULMICGBML-UHFFFAOYSA-N
MW487.40 g/mol
LogP8.55
Rot. Bonds3

About 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine

2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine (PubChem CID 174496201) has the molecular formula C30H19BrN2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine
PubChem CID174496201
Molecular FormulaC30H19BrN2
Molecular Weight487.40 g/mol
Exact Mass486.07
IUPAC Name2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2cc(-c3ccccc3)cc(-c3ncccn3)c2)c2ccccc12
InChIInChI=1S/C30H19BrN2/c31-29-26-13-6-4-11-24(26)28(25-12-5-7-14-27(25)29)22-17-21(20-9-2-1-3-10-20)18-23(19-22)30-32-15-8-16-33-30/h1-19H
InChIKeyPGRAGULMICGBML-UHFFFAOYSA-N
XLogP8.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
CID 88868953
9-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 59398961
5-phenyl-2-[10-(5-phenylpyrimidin-2-yl)-2-pyrimidin-2-ylanthracen-9-yl]pyrimidine
CID 90361753
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
9-(3-phenylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 23579750
2,4-bis(3,5-diphenylphenyl)pyrimidine
CID 172850530
9-[4-(4-anthracen-9-ylphenyl)phenyl]-10-bromoanthracene
CID 58321112
2-[3-[3-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 171724335
5-(10-bromoanthracen-9-yl)-2-pyridin-2-ylpyrimidine
CID 86676451

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine?
The IUPAC name of 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine (CID 174496201) is 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine.
What is the SMILES notation for 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine?
The canonical SMILES for 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine is Brc1c2ccccc2c(-c2cc(-c3ccccc3)cc(-c3ncccn3)c2)c2ccccc12.
What is the InChIKey of 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine?
The InChIKey is PGRAGULMICGBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrN2/c31-29-26-13-6-4-11-24(26)28(25-12-5-7-14-27(25)29)22-17-21(20-9-2-1-3-10-20)18-23(19-22)30-32-15-8-16-33-30/h1-19H.
What are the key properties of 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine?
2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine has a molecular weight of 487.40 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-bromoanthracen-9-yl)-5-phenylphenyl]pyrimidine is sourced from PubChem (CID 174496201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).