2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole

C44H29N5 — CID 58050368

IUPAC2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
SMILESc1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nn(-c5ccc(-c6cccc7ccccc67)cc5)nc4c3)c2)c1
InChIInChI=1S/C44H29N5/c1-2-16-40-30(8-1)9-5-17-41(40)31-18-20-39(21-19-31)49-47-43-27-38(34-12-3-10-32(24-34)36-14-6-22-45-28-36)26-42(44(43)48-49)35-13-4-11-33(25-35)37-15-7-23-46-29-37/h1-29H
InChIKeyPKIDPJIGYMZAIR-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.70
Rot. Bonds6

About 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole

2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole (PubChem CID 58050368) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
PubChem CID58050368
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
SMILESc1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nn(-c5ccc(-c6cccc7ccccc67)cc5)nc4c3)c2)c1
InChIInChI=1S/C44H29N5/c1-2-16-40-30(8-1)9-5-17-41(40)31-18-20-39(21-19-31)49-47-43-27-38(34-12-3-10-32(24-34)36-14-6-22-45-28-36)26-42(44(43)48-49)35-13-4-11-33(25-35)37-15-7-23-46-29-37/h1-29H
InChIKeyPKIDPJIGYMZAIR-UHFFFAOYSA-N
XLogP10.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole
CID 58050341
4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
CID 90340182
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
2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile
CID 175193975
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
2-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyridine
CID 134320914
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
5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118629742
4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473226
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole (CID 58050368) is 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole is c1cncc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)c4nn(-c5ccc(-c6cccc7ccccc67)cc5)nc4c3)c2)c1.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole?
The InChIKey is PKIDPJIGYMZAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-2-16-40-30(8-1)9-5-17-41(40)31-18-20-39(21-19-31)49-47-43-27-38(34-12-3-10-32(24-34)36-14-6-22-45-28-36)26-42(44(43)48-49)35-13-4-11-33(25-35)37-15-7-23-46-29-37/h1-29H.
What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole?
2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole has a molecular weight of 627.75 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole is sourced from PubChem (CID 58050368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).