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

C49H32N4 — CID 90340182

IUPAC4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4nn(-c5ccc(-c6cccnc6)cc5)nc4c3)c3ccccc23)cc1
InChIInChI=1S/C49H32N4/c1-3-12-34(13-4-1)39-25-26-41(44-19-8-7-17-42(39)44)37-30-47(46-28-27-40(35-14-5-2-6-15-35)43-18-9-10-20-45(43)46)49-48(31-37)51-53(52-49)38-23-21-33(22-24-38)36-16-11-29-50-32-36/h1-32H
InChIKeyCKNOIJSCDWYCEA-UHFFFAOYSA-N
MW676.82 g/mol
LogP12.46
Rot. Bonds6

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

4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole (PubChem CID 90340182) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole.

Molecular Properties

Compound Name4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
PubChem CID90340182
Molecular FormulaC49H32N4
Molecular Weight676.82 g/mol
Exact Mass676.26
IUPAC Name4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4nn(-c5ccc(-c6cccnc6)cc5)nc4c3)c3ccccc23)cc1
InChIInChI=1S/C49H32N4/c1-3-12-34(13-4-1)39-25-26-41(44-19-8-7-17-42(39)44)37-30-47(46-28-27-40(35-14-5-2-6-15-35)43-18-9-10-20-45(43)46)49-48(31-37)51-53(52-49)38-23-21-33(22-24-38)36-16-11-29-50-32-36/h1-32H
InChIKeyCKNOIJSCDWYCEA-UHFFFAOYSA-N
XLogP12.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dinaphthalen-1-yl-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381795
2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
CID 58050368
2-phenyl-5-[6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]benzotriazol-4-yl]benzonitrile
CID 175193975
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
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-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
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
5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381831
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168483
3-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole?
The IUPAC name of 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole (CID 90340182) is 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole.
What is the SMILES notation for 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole?
The canonical SMILES for 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4nn(-c5ccc(-c6cccnc6)cc5)nc4c3)c3ccccc23)cc1.
What is the InChIKey of 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole?
The InChIKey is CKNOIJSCDWYCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4/c1-3-12-34(13-4-1)39-25-26-41(44-19-8-7-17-42(39)44)37-30-47(46-28-27-40(35-14-5-2-6-15-35)43-18-9-10-20-45(43)46)49-48(31-37)51-53(52-49)38-23-21-33(22-24-38)36-16-11-29-50-32-36/h1-32H.
What are the key properties of 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole?
4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole has a molecular weight of 676.82 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole is sourced from PubChem (CID 90340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).