2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile

C42H27N5 — CID 175193975

IUPAC2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)cc3nn(-c4ccc(-c5ccc(-c6cccnc6)cc5)cc4)nc23)ccc1-c1ccccc1
InChIInChI=1S/C42H27N5/c43-27-37-24-34(19-22-39(37)33-10-5-2-6-11-33)40-25-36(29-8-3-1-4-9-29)26-41-42(40)46-47(45-41)38-20-17-31(18-21-38)30-13-15-32(16-14-30)35-12-7-23-44-28-35/h1-26,28H
InChIKeyPUSJURPUTNPLEZ-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.02
Rot. Bonds6

About 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile

2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile (PubChem CID 175193975) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile
PubChem CID175193975
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)cc3nn(-c4ccc(-c5ccc(-c6cccnc6)cc5)cc4)nc23)ccc1-c1ccccc1
InChIInChI=1S/C42H27N5/c43-27-37-24-34(19-22-39(37)33-10-5-2-6-11-33)40-25-36(29-8-3-1-4-9-29)26-41-42(40)46-47(45-41)38-20-17-31(18-21-38)30-13-15-32(16-14-30)35-12-7-23-44-28-35/h1-26,28H
InChIKeyPUSJURPUTNPLEZ-UHFFFAOYSA-N
XLogP10.02
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
CID 90340182
2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
CID 58050368
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
4,6-bis(4-phenylphenyl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-naphthalen-1-ylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-naphthalen-2-ylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole;5-(10-phenylanthracen-9-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 158708444
4,6-bis(10-phenylanthracen-9-yl)-2-(3-pyridin-3-ylphenyl)benzotriazole;5-[3-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-3-ylphenyl)benzotriazole;5-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyridin-4-ylphenyl)benzotriazole
CID 157100757
4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381795
5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118629755
5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118629742
4,6-di(phenanthren-2-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole;9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-(4-pyridin-3-ylphenyl)benzotriazol-4-yl]carbazole;3-[10-[2-(4-pyridin-3-ylphenyl)benzotriazol-5-yl]anthracen-9-yl]quinoline
CID 159789191
3-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643
4,6-di(dibenzofuran-2-yl)-2-phenylbenzotriazole
CID 164740281

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile?
The IUPAC name of 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile (CID 175193975) is 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile.
What is the SMILES notation for 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile?
The canonical SMILES for 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)cc3nn(-c4ccc(-c5ccc(-c6cccnc6)cc5)cc4)nc23)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile?
The InChIKey is PUSJURPUTNPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c43-27-37-24-34(19-22-39(37)33-10-5-2-6-11-33)40-25-36(29-8-3-1-4-9-29)26-41-42(40)46-47(45-41)38-20-17-31(18-21-38)30-13-15-32(16-14-30)35-12-7-23-44-28-35/h1-26,28H.
What are the key properties of 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile?
2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile has a molecular weight of 601.71 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile is sourced from PubChem (CID 175193975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).