4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine

C46H30N4 — CID 59722050

IUPAC4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine
SMILESc1ccc(-c2c3ccc(-c4ccc(-c5ccncn5)cc4)cc3c(-c3ccccc3)c3ccc(-c4ccc(-c5ccncn5)cc4)cc23)cc1
InChIInChI=1S/C46H30N4/c1-3-7-35(8-4-1)45-39-21-19-38(32-13-17-34(18-14-32)44-24-26-48-30-50-44)28-42(39)46(36-9-5-2-6-10-36)40-22-20-37(27-41(40)45)31-11-15-33(16-12-31)43-23-25-47-29-49-43/h1-30H
InChIKeyQGQKSIRUUKMRHN-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds6

About 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine

4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine (PubChem CID 59722050) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine
PubChem CID59722050
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine
SMILESc1ccc(-c2c3ccc(-c4ccc(-c5ccncn5)cc4)cc3c(-c3ccccc3)c3ccc(-c4ccc(-c5ccncn5)cc4)cc23)cc1
InChIInChI=1S/C46H30N4/c1-3-7-35(8-4-1)45-39-21-19-38(32-13-17-34(18-14-32)44-24-26-48-30-50-44)28-42(39)46(36-9-5-2-6-10-36)40-22-20-37(27-41(40)45)31-11-15-33(16-12-31)43-23-25-47-29-49-43/h1-30H
InChIKeyQGQKSIRUUKMRHN-UHFFFAOYSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine?
The IUPAC name of 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine (CID 59722050) is 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine?
The canonical SMILES for 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine is c1ccc(-c2c3ccc(-c4ccc(-c5ccncn5)cc4)cc3c(-c3ccccc3)c3ccc(-c4ccc(-c5ccncn5)cc4)cc23)cc1.
What is the InChIKey of 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine?
The InChIKey is QGQKSIRUUKMRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-3-7-35(8-4-1)45-39-21-19-38(32-13-17-34(18-14-32)44-24-26-48-30-50-44)28-42(39)46(36-9-5-2-6-10-36)40-22-20-37(27-41(40)45)31-11-15-33(16-12-31)43-23-25-47-29-49-43/h1-30H.
What are the key properties of 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine?
4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9,10-diphenyl-6-(4-pyrimidin-4-ylphenyl)anthracen-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 59722050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).