5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine

C38H22Br2N4 — CID 118115392

IUPAC5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine
SMILESBrc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4cncnc4)c(-c4cncnc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C38H22Br2N4/c39-27-11-13-29-30-14-12-28(40)16-32(30)38-34(24-9-5-2-6-10-24)36(26-19-43-22-44-20-26)35(25-17-41-21-42-18-25)33(37(38)31(29)15-27)23-7-3-1-4-8-23/h1-22H
InChIKeyDJXVSRMVOCWENF-UHFFFAOYSA-N
MW694.43 g/mol
LogP10.92
Rot. Bonds4

About 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine

5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine (PubChem CID 118115392) has the molecular formula C38H22Br2N4 and a molecular weight of 694.43 g/mol. Its IUPAC name is 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine
PubChem CID118115392
Molecular FormulaC38H22Br2N4
Molecular Weight694.43 g/mol
Exact Mass692.02
IUPAC Name5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine
SMILESBrc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4cncnc4)c(-c4cncnc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C38H22Br2N4/c39-27-11-13-29-30-14-12-28(40)16-32(30)38-34(24-9-5-2-6-10-24)36(26-19-43-22-44-20-26)35(25-17-41-21-42-18-25)33(37(38)31(29)15-27)23-7-3-1-4-8-23/h1-22H
InChIKeyDJXVSRMVOCWENF-UHFFFAOYSA-N
XLogP10.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.43
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine?
The IUPAC name of 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine (CID 118115392) is 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine.
What is the SMILES notation for 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine?
The canonical SMILES for 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine is Brc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4cncnc4)c(-c4cncnc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine?
The InChIKey is DJXVSRMVOCWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Br2N4/c39-27-11-13-29-30-14-12-28(40)16-32(30)38-34(24-9-5-2-6-10-24)36(26-19-43-22-44-20-26)35(25-17-41-21-42-18-25)33(37(38)31(29)15-27)23-7-3-1-4-8-23/h1-22H.
What are the key properties of 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine?
5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine has a molecular weight of 694.43 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,11-dibromo-1,4-diphenyl-3-pyrimidin-5-yltriphenylen-2-yl)pyrimidine is sourced from PubChem (CID 118115392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).