4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile

C100H64N4 — CID 161103794

IUPAC4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2cc(-c2ccc(-c4ccccc4)cc2)c2ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6nc6ccccc56)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C56H36N2.C44H28N2/c1-3-13-37(14-4-1)39-23-27-41(28-24-39)49-35-51-50(42-29-33-44(34-30-42)55-47-19-9-11-21-52(47)57-53-22-12-10-20-48(53)55)36-54(58-56(51)46-18-8-7-17-45(46)49)43-31-25-40(26-32-43)38-15-5-2-6-16-38;45-29-30-15-17-35(18-16-30)41-28-43(37-25-21-34(22-26-37)32-11-5-2-6-12-32)46-44-39-14-8-7-13-38(39)40(27-42(41)44)36-23-19-33(20-24-36)31-9-3-1-4-10-31/h1-36H;1-28H
InChIKeyUIUANKWJSGLTQQ-UHFFFAOYSA-N
MW1321.64 g/mol
LogP26.69
Rot. Bonds11

About 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile

4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile (PubChem CID 161103794) has the molecular formula C100H64N4 and a molecular weight of 1321.64 g/mol. Its IUPAC name is 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
PubChem CID161103794
Molecular FormulaC100H64N4
Molecular Weight1321.64 g/mol
Exact Mass1320.51
IUPAC Name4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2cc(-c2ccc(-c4ccccc4)cc2)c2ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6nc6ccccc56)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C56H36N2.C44H28N2/c1-3-13-37(14-4-1)39-23-27-41(28-24-39)49-35-51-50(42-29-33-44(34-30-42)55-47-19-9-11-21-52(47)57-53-22-12-10-20-48(53)55)36-54(58-56(51)46-18-8-7-17-45(46)49)43-31-25-40(26-32-43)38-15-5-2-6-16-38;45-29-30-15-17-35(18-16-30)41-28-43(37-25-21-34(22-26-37)32-11-5-2-6-12-32)46-44-39-14-8-7-13-38(39)40(27-42(41)44)36-23-19-33(20-24-36)31-9-3-1-4-10-31/h1-36H;1-28H
InChIKeyUIUANKWJSGLTQQ-UHFFFAOYSA-N
XLogP26.69
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.64
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
3-(2,4-diphenylbenzo[h]quinolin-6-yl)benzonitrile
CID 70959604
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70836420
4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile
CID 70958881
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-(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-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
2-(4-acridin-9-ylphenyl)-4,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89016645

Frequently Asked Questions

What is the IUPAC name of 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The IUPAC name of 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile (CID 161103794) is 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The canonical SMILES for 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2cc(-c2ccc(-c4ccccc4)cc2)c2ccccc23)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6nc6ccccc56)cc4)c4cc(-c5ccc(-c6ccccc6)cc5)c5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The InChIKey is UIUANKWJSGLTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2.C44H28N2/c1-3-13-37(14-4-1)39-23-27-41(28-24-39)49-35-51-50(42-29-33-44(34-30-42)55-47-19-9-11-21-52(47)57-53-22-12-10-20-48(53)55)36-54(58-56(51)46-18-8-7-17-45(46)49)43-31-25-40(26-32-43)38-15-5-2-6-16-38;45-29-30-15-17-35(18-16-30)41-28-43(37-25-21-34(22-26-37)32-11-5-2-6-12-32)46-44-39-14-8-7-13-38(39)40(27-42(41)44)36-23-19-33(20-24-36)31-9-3-1-4-10-31/h1-36H;1-28H.
What are the key properties of 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile has a molecular weight of 1321.64 g/mol, XLogP of 26.69, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 161103794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).