4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine

C54H36N2 — CID 59722052

IUPAC4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(-c5ccccc5-c5ccccc5)c5ccccc5c(-c5ccccc5-c5ccccc5)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C54H36N2/c1-5-19-37(20-6-1)42-27-13-15-29-44(42)52-46-31-17-18-32-47(46)53(45-30-16-14-28-43(45)38-21-7-2-8-22-38)49-35-41(33-34-48(49)52)51-36-50(39-23-9-3-10-24-39)55-54(56-51)40-25-11-4-12-26-40/h1-36H
InChIKeyKUBLDXYVHBSEPP-UHFFFAOYSA-N
MW712.90 g/mol
LogP14.45
Rot. Bonds7

About 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine

4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine (PubChem CID 59722052) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine
PubChem CID59722052
Molecular FormulaC54H36N2
Molecular Weight712.90 g/mol
Exact Mass712.29
IUPAC Name4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(-c5ccccc5-c5ccccc5)c5ccccc5c(-c5ccccc5-c5ccccc5)c4c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C54H36N2/c1-5-19-37(20-6-1)42-27-13-15-29-44(42)52-46-31-17-18-32-47(46)53(45-30-16-14-28-43(45)38-21-7-2-8-22-38)49-35-41(33-34-48(49)52)51-36-50(39-23-9-3-10-24-39)55-54(56-51)40-25-11-4-12-26-40/h1-36H
InChIKeyKUBLDXYVHBSEPP-UHFFFAOYSA-N
XLogP14.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 514.45
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

4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-bis(2-phenylphenyl)anthracene
CID 18740150
2-phenyl-4-(4-phenylphenyl)-6-[10-[2-(4-phenylphenyl)phenyl]anthracen-9-yl]-1,3,5-triazine
CID 153302047
2-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-9,10-diphenylanthracene
CID 123147447
2-phenyl-4-(2-phenylphenyl)-6-[4-[2-[2-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 167202425
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-(4-chlorophenyl)-2-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidine
CID 167485118
2-naphthalen-1-yl-9,10-bis(2-phenylphenyl)anthracene
CID 157347994
4-[3-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 121338959
2-phenyl-4-(3-phenylphenyl)-6-[3-[10-[2-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3,5-triazine
CID 147995292

Frequently Asked Questions

What is the IUPAC name of 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine (CID 59722052) is 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(-c5ccccc5-c5ccccc5)c5ccccc5c(-c5ccccc5-c5ccccc5)c4c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine?
The InChIKey is KUBLDXYVHBSEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-5-19-37(20-6-1)42-27-13-15-29-44(42)52-46-31-17-18-32-47(46)53(45-30-16-14-28-43(45)38-21-7-2-8-22-38)49-35-41(33-34-48(49)52)51-36-50(39-23-9-3-10-24-39)55-54(56-51)40-25-11-4-12-26-40/h1-36H.
What are the key properties of 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine?
4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine has a molecular weight of 712.90 g/mol, XLogP of 14.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,10-bis(2-phenylphenyl)anthracen-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 59722052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).