5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine

C70H46N4 — CID 59722090

IUPAC5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(-c5ccccc5)c5cc(-c6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)ccc5c(-c5ccccc5)c4c3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C70H46N4/c1-9-25-47(26-10-1)61-57-43-41-56(64-67(51-33-17-5-18-34-51)73-70(54-39-23-8-24-40-54)74-68(64)52-35-19-6-20-36-52)46-60(57)62(48-27-11-2-12-28-48)58-44-42-55(45-59(58)61)63-65(49-29-13-3-14-30-49)71-69(53-37-21-7-22-38-53)72-66(63)50-31-15-4-16-32-50/h1-46H
InChIKeyAPKMFFWCFUAUJZ-UHFFFAOYSA-N
MW943.17 g/mol
LogP18.24
Rot. Bonds10

About 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine

5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine (PubChem CID 59722090) has the molecular formula C70H46N4 and a molecular weight of 943.17 g/mol. Its IUPAC name is 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine.

Molecular Properties

Compound Name5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine
PubChem CID59722090
Molecular FormulaC70H46N4
Molecular Weight943.17 g/mol
Exact Mass942.37
IUPAC Name5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(-c5ccccc5)c5cc(-c6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)ccc5c(-c5ccccc5)c4c3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C70H46N4/c1-9-25-47(26-10-1)61-57-43-41-56(64-67(51-33-17-5-18-34-51)73-70(54-39-23-8-24-40-54)74-68(64)52-35-19-6-20-36-52)46-60(57)62(48-27-11-2-12-28-48)58-44-42-55(45-59(58)61)63-65(49-29-13-3-14-30-49)71-69(53-37-21-7-22-38-53)72-66(63)50-31-15-4-16-32-50/h1-46H
InChIKeyAPKMFFWCFUAUJZ-UHFFFAOYSA-N
XLogP18.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.17
LogP ≤ 518.24
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 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine?
The IUPAC name of 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine (CID 59722090) is 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine.
What is the SMILES notation for 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine?
The canonical SMILES for 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine is c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(-c5ccccc5)c5cc(-c6c(-c7ccccc7)nc(-c7ccccc7)nc6-c6ccccc6)ccc5c(-c5ccccc5)c4c3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine?
The InChIKey is APKMFFWCFUAUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N4/c1-9-25-47(26-10-1)61-57-43-41-56(64-67(51-33-17-5-18-34-51)73-70(54-39-23-8-24-40-54)74-68(64)52-35-19-6-20-36-52)46-60(57)62(48-27-11-2-12-28-48)58-44-42-55(45-59(58)61)63-65(49-29-13-3-14-30-49)71-69(53-37-21-7-22-38-53)72-66(63)50-31-15-4-16-32-50/h1-46H.
What are the key properties of 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine?
5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine has a molecular weight of 943.17 g/mol, XLogP of 18.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,10-diphenyl-6-(2,4,6-triphenylpyrimidin-5-yl)anthracen-2-yl]-2,4,6-triphenylpyrimidine is sourced from PubChem (CID 59722090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).