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

C44H29N5 — CID 58050341

IUPAC2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole
SMILESc1cc(-c2ccncc2)cc(-c2cc(-c3cccc(-c4ccncc4)c3)c3nn(-c4cccc(-c5cccc6ccccc56)c4)nc3c2)c1
InChIInChI=1S/C44H29N5/c1-2-15-40-32(7-1)8-6-16-41(40)37-13-5-14-39(27-37)49-47-43-29-38(35-11-3-9-33(25-35)30-17-21-45-22-18-30)28-42(44(43)48-49)36-12-4-10-34(26-36)31-19-23-46-24-20-31/h1-29H
InChIKeyDGCZSJQDHFMNPT-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.70
Rot. Bonds6

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

2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole (PubChem CID 58050341) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole.

Molecular Properties

Compound Name2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole
PubChem CID58050341
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole
SMILESc1cc(-c2ccncc2)cc(-c2cc(-c3cccc(-c4ccncc4)c3)c3nn(-c4cccc(-c5cccc6ccccc56)c4)nc3c2)c1
InChIInChI=1S/C44H29N5/c1-2-15-40-32(7-1)8-6-16-41(40)37-13-5-14-39(27-37)49-47-43-29-38(35-11-3-9-33(25-35)30-17-21-45-22-18-30)28-42(44(43)48-49)36-12-4-10-34(26-36)31-19-23-46-24-20-31/h1-29H
InChIKeyDGCZSJQDHFMNPT-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

2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
CID 58050368
5-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
CID 118631091
5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
CID 118629727
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
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(3,5-diphenylphenyl)-2-pyridin-4-ylbenzotriazole;4,6-bis(4-phenylphenyl)-2-pyridin-4-ylbenzotriazole;5-(10-phenylanthracen-9-yl)-2-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 159612915
2,6-bis(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)phenyl]pyridine
CID 118901430
4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]pyridine
CID 71174823
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
CID 90340182

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole?
The IUPAC name of 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole (CID 58050341) is 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole.
What is the SMILES notation for 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole?
The canonical SMILES for 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole is c1cc(-c2ccncc2)cc(-c2cc(-c3cccc(-c4ccncc4)c3)c3nn(-c4cccc(-c5cccc6ccccc56)c4)nc3c2)c1.
What is the InChIKey of 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole?
The InChIKey is DGCZSJQDHFMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-2-15-40-32(7-1)8-6-16-41(40)37-13-5-14-39(27-37)49-47-43-29-38(35-11-3-9-33(25-35)30-17-21-45-22-18-30)28-42(44(43)48-49)36-12-4-10-34(26-36)31-19-23-46-24-20-31/h1-29H.
What are the key properties of 2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole?
2-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-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-(3-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)benzotriazole is sourced from PubChem (CID 58050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).