2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline

C59H39N3 — CID 70836420

IUPAC2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3cc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4ccccc34)cc2)cc1
InChIInChI=1S/C59H39N3/c1-5-15-40(16-6-1)42-25-29-44(30-26-42)52-37-54-53(45-31-27-43(28-32-45)41-17-7-2-8-18-41)38-55(60-58(54)51-24-14-13-23-50(51)52)47-33-35-48(36-34-47)57-39-56(46-19-9-3-10-20-46)61-59(62-57)49-21-11-4-12-22-49/h1-39H
InChIKeyHTHHBKCEIKMLKL-UHFFFAOYSA-N
MW789.98 g/mol
LogP15.51
Rot. Bonds8

About 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline (PubChem CID 70836420) has the molecular formula C59H39N3 and a molecular weight of 789.98 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline.

Molecular Properties

Compound Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline
PubChem CID70836420
Molecular FormulaC59H39N3
Molecular Weight789.98 g/mol
Exact Mass789.31
IUPAC Name2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline
SMILESc1ccc(-c2ccc(-c3cc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4ccccc34)cc2)cc1
InChIInChI=1S/C59H39N3/c1-5-15-40(16-6-1)42-25-29-44(30-26-42)52-37-54-53(45-31-27-43(28-32-45)41-17-7-2-8-18-41)38-55(60-58(54)51-24-14-13-23-50(51)52)47-33-35-48(36-34-47)57-39-56(46-19-9-3-10-20-46)61-59(62-57)49-21-11-4-12-22-49/h1-39H
InChIKeyHTHHBKCEIKMLKL-UHFFFAOYSA-N
XLogP15.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 157403455
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylbenzo[h]quinoline
CID 70958979
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylbenzo[h]quinoline;4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,6-diphenylbenzo[h]quinoline;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenylbenzo[h]quinoline
CID 162043416
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-2,4-diphenylbenzo[h]quinoline
CID 70958981
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-2,4-bis(4-phenylphenyl)benzo[h]quinoline
CID 70836400
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89137298
6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2,4-di(triphenylen-2-yl)benzo[h]quinoline
CID 89137414
[4-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]phenyl]methanamine
CID 121441204
2-(2,6-diphenylbenzo[h]quinolin-4-yl)benzonitrile
CID 70958757
2,4-bis(4-phenylphenyl)-6-(4-quinolin-2-ylphenyl)benzo[h]quinoline
CID 70958913
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
CID 161310486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline?
The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline (CID 70836420) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline.
What is the SMILES notation for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline?
The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline is c1ccc(-c2ccc(-c3cc4c(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc4c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline?
The InChIKey is HTHHBKCEIKMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3/c1-5-15-40(16-6-1)42-25-29-44(30-26-42)52-37-54-53(45-31-27-43(28-32-45)41-17-7-2-8-18-41)38-55(60-58(54)51-24-14-13-23-50(51)52)47-33-35-48(36-34-47)57-39-56(46-19-9-3-10-20-46)61-59(62-57)49-21-11-4-12-22-49/h1-39H.
What are the key properties of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline?
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline has a molecular weight of 789.98 g/mol, XLogP of 15.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline is sourced from PubChem (CID 70836420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).