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

C88H56N4 — CID 161310486

IUPAC2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2cc(-c2ccc(-c4ccccc4)cc2)c2ccccc23)cc1.N#Cc1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)nc2c1cc(-c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIInChI=1S/2C44H28N2/c45-29-36-15-7-8-16-37(36)41-28-43(35-25-21-33(22-26-35)31-13-5-2-6-14-31)46-44-39-18-10-9-17-38(39)40(27-42(41)44)34-23-19-32(20-24-34)30-11-3-1-4-12-30;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/h2*1-28H
InChIKeyVIUXVDQWILGNQY-UHFFFAOYSA-N
MW1169.44 g/mol
LogP23.19
Rot. Bonds10

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

2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile (PubChem CID 161310486) has the molecular formula C88H56N4 and a molecular weight of 1169.44 g/mol. Its IUPAC name is 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
PubChem CID161310486
Molecular FormulaC88H56N4
Molecular Weight1169.44 g/mol
Exact Mass1168.45
IUPAC Name2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc3c2cc(-c2ccc(-c4ccccc4)cc2)c2ccccc23)cc1.N#Cc1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)nc2c1cc(-c1ccc(-c3ccccc3)cc1)c1ccccc12
InChIInChI=1S/2C44H28N2/c45-29-36-15-7-8-16-37(36)41-28-43(35-25-21-33(22-26-35)31-13-5-2-6-14-31)46-44-39-18-10-9-17-38(39)40(27-42(41)44)34-23-19-32(20-24-34)30-11-3-1-4-12-30;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/h2*1-28H
InChIKeyVIUXVDQWILGNQY-UHFFFAOYSA-N
XLogP23.19
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.44
LogP ≤ 523.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diphenylbenzo[h]quinolin-4-yl)benzonitrile
CID 70958757
2-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)benzonitrile;4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)benzonitrile
CID 159435282
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
4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile
CID 70958881
4-[7-(4-cyanophenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthrolin-4-yl]benzonitrile
CID 70909439
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70836420
3-(2,4-diphenylbenzo[h]quinolin-6-yl)benzonitrile
CID 70959604
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
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The IUPAC name of 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) is 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The canonical SMILES for 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;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.N#Cc1ccccc1-c1cc(-c2ccc(-c3ccccc3)cc2)nc2c1cc(-c1ccc(-c3ccccc3)cc1)c1ccccc12.
What is the InChIKey of 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
The InChIKey is VIUXVDQWILGNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28N2/c45-29-36-15-7-8-16-37(36)41-28-43(35-25-21-33(22-26-35)31-13-5-2-6-14-31)46-44-39-18-10-9-17-38(39)40(27-42(41)44)34-23-19-32(20-24-34)30-11-3-1-4-12-30;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/h2*1-28H.
What are the key properties of 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile?
2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile has a molecular weight of 1169.44 g/mol, XLogP of 23.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 161310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).