2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole

C42H27N5 — CID 58050360

IUPAC2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccc(-c7ccccn7)n6)cc5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C42H27N5/c1-2-11-28(12-3-1)41-32-13-4-6-15-34(32)42(35-16-7-5-14-33(35)41)29-20-23-31(24-21-29)47-45-39-25-22-30(27-40(39)46-47)36-18-10-19-38(44-36)37-17-8-9-26-43-37/h1-27H
InChIKeyPMTNZCHHINFODX-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.18
Rot. Bonds5

About 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole

2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole (PubChem CID 58050360) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole.

Molecular Properties

Compound Name2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
PubChem CID58050360
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccc(-c7ccccn7)n6)cc5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C42H27N5/c1-2-11-28(12-3-1)41-32-13-4-6-15-34(32)42(35-16-7-5-14-33(35)41)29-20-23-31(24-21-29)47-45-39-25-22-30(27-40(39)46-47)36-18-10-19-38(44-36)37-17-8-9-26-43-37/h1-27H
InChIKeyPMTNZCHHINFODX-UHFFFAOYSA-N
XLogP10.18
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline
CID 176785251
2-(9,10-diphenylanthracen-2-yl)-6-pyridin-2-ylpyridine
CID 59722108
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
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole
CID 90347120
5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381831
2-(10-phenylanthracen-9-yl)pyridine
CID 88943773
2-[3-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]-6-pyridin-2-ylpyridine
CID 58876057
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802
2-(4-naphthalen-2-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 58050362
2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 161405876
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
4-phenyl-2-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-2-yl-6-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyridine
CID 158535696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole?
The IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole (CID 58050360) is 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole.
What is the SMILES notation for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole?
The canonical SMILES for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole is c1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccc(-c7ccccn7)n6)cc5n4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole?
The InChIKey is PMTNZCHHINFODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-2-11-28(12-3-1)41-32-13-4-6-15-34(32)42(35-16-7-5-14-33(35)41)29-20-23-31(24-21-29)47-45-39-25-22-30(27-40(39)46-47)36-18-10-19-38(44-36)37-17-8-9-26-43-37/h1-27H.
What are the key properties of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole?
2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole has a molecular weight of 601.71 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole is sourced from PubChem (CID 58050360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).