2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole

C37H24N4 — CID 58050314

IUPAC2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccnc6)cc5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C37H24N4/c1-2-9-25(10-3-1)36-30-12-4-6-14-32(30)37(33-15-7-5-13-31(33)36)26-16-19-29(20-17-26)41-39-34-21-18-27(23-35(34)40-41)28-11-8-22-38-24-28/h1-24H
InChIKeyKNCPOIQBLGSRPH-UHFFFAOYSA-N
MW524.63 g/mol
LogP9.12
Rot. Bonds4

About 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole

2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole (PubChem CID 58050314) has the molecular formula C37H24N4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole.

Molecular Properties

Compound Name2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole
PubChem CID58050314
Molecular FormulaC37H24N4
Molecular Weight524.63 g/mol
Exact Mass524.20
IUPAC Name2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccnc6)cc5n4)cc3)c3ccccc23)cc1
InChIInChI=1S/C37H24N4/c1-2-9-25(10-3-1)36-30-12-4-6-14-32(30)37(33-15-7-5-13-31(33)36)26-16-19-29(20-17-26)41-39-34-21-18-27(23-35(34)40-41)28-11-8-22-38-24-28/h1-24H
InChIKeyKNCPOIQBLGSRPH-UHFFFAOYSA-N
XLogP9.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole?
The IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole (CID 58050314) is 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole.
What is the SMILES notation for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole?
The canonical SMILES for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole is c1ccc(-c2c3ccccc3c(-c3ccc(-n4nc5ccc(-c6cccnc6)cc5n4)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole?
The InChIKey is KNCPOIQBLGSRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4/c1-2-9-25(10-3-1)36-30-12-4-6-14-32(30)37(33-15-7-5-13-31(33)36)26-16-19-29(20-17-26)41-39-34-21-18-27(23-35(34)40-41)28-11-8-22-38-24-28/h1-24H.
What are the key properties of 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole?
2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole has a molecular weight of 524.63 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-phenylanthracen-9-yl)phenyl]-5-pyridin-3-ylbenzotriazole is sourced from PubChem (CID 58050314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).