4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine

C60H38N4 — CID 88557909

IUPAC4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc(-c6c7ccccc7cc7ccccc67)nc(-c6ccccc6)n5)cc4)cc3)cc(-c3c4ccccc4cc4ccccc34)n2)cc1
InChIInChI=1S/C60H38N4/c1-3-15-43(16-4-1)59-61-53(37-55(63-59)57-49-23-11-7-19-45(49)35-46-20-8-12-24-50(46)57)41-31-27-39(28-32-41)40-29-33-42(34-30-40)54-38-56(64-60(62-54)44-17-5-2-6-18-44)58-51-25-13-9-21-47(51)36-48-22-10-14-26-52(48)58/h1-38H
InChIKeyIHFGJGLIOQIYQY-UHFFFAOYSA-N
MW814.99 g/mol
LogP15.55
Rot. Bonds7

About 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine

4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 88557909) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
PubChem CID88557909
Molecular FormulaC60H38N4
Molecular Weight814.99 g/mol
Exact Mass814.31
IUPAC Name4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc(-c6c7ccccc7cc7ccccc67)nc(-c6ccccc6)n5)cc4)cc3)cc(-c3c4ccccc4cc4ccccc34)n2)cc1
InChIInChI=1S/C60H38N4/c1-3-15-43(16-4-1)59-61-53(37-55(63-59)57-49-23-11-7-19-45(49)35-46-20-8-12-24-50(46)57)41-31-27-39(28-32-41)40-29-33-42(34-30-40)54-38-56(64-60(62-54)44-17-5-2-6-18-44)58-51-25-13-9-21-47(51)36-48-22-10-14-26-52(48)58/h1-38H
InChIKeyIHFGJGLIOQIYQY-UHFFFAOYSA-N
XLogP15.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 515.55
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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Related Compounds

4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine
CID 88557833
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-anthracen-9-yl-6-[11-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165151288
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
CID 139364076
4-(3-chloronaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171525545
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263253
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
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine (CID 88557909) is 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc(-c6c7ccccc7cc7ccccc67)nc(-c6ccccc6)n5)cc4)cc3)cc(-c3c4ccccc4cc4ccccc34)n2)cc1.
What is the InChIKey of 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?
The InChIKey is IHFGJGLIOQIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-3-15-43(16-4-1)59-61-53(37-55(63-59)57-49-23-11-7-19-45(49)35-46-20-8-12-24-50(46)57)41-31-27-39(28-32-41)40-29-33-42(34-30-40)54-38-56(64-60(62-54)44-17-5-2-6-18-44)58-51-25-13-9-21-47(51)36-48-22-10-14-26-52(48)58/h1-38H.
What are the key properties of 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine?
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine has a molecular weight of 814.99 g/mol, XLogP of 15.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 88557909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).