4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole

C34H22N4O — CID 89456147

IUPAC4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole
SMILESCOc1ccc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3nn(-c4ccncc4)nc23)cc1
InChIInChI=1S/C34H22N4O/c1-39-26-11-7-21(8-12-26)27-15-16-30(34-33(27)36-38(37-34)25-17-19-35-20-18-25)28-13-9-24-6-5-22-3-2-4-23-10-14-29(28)32(24)31(22)23/h2-20H,1H3
InChIKeyJCLMPYOEIROJDN-UHFFFAOYSA-N
MW502.58 g/mol
LogP8.06
Rot. Bonds4

About 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole

4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole (PubChem CID 89456147) has the molecular formula C34H22N4O and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole
PubChem CID89456147
Molecular FormulaC34H22N4O
Molecular Weight502.58 g/mol
Exact Mass502.18
IUPAC Name4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole
SMILESCOc1ccc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3nn(-c4ccncc4)nc23)cc1
InChIInChI=1S/C34H22N4O/c1-39-26-11-7-21(8-12-26)27-15-16-30(34-33(27)36-38(37-34)25-17-19-35-20-18-25)28-13-9-24-6-5-22-3-2-4-23-10-14-29(28)32(24)31(22)23/h2-20H,1H3
InChIKeyJCLMPYOEIROJDN-UHFFFAOYSA-N
XLogP8.06
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole?
The IUPAC name of 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole (CID 89456147) is 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole?
The canonical SMILES for 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole is COc1ccc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)c3nn(-c4ccncc4)nc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole?
The InChIKey is JCLMPYOEIROJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O/c1-39-26-11-7-21(8-12-26)27-15-16-30(34-33(27)36-38(37-34)25-17-19-35-20-18-25)28-13-9-24-6-5-22-3-2-4-23-10-14-29(28)32(24)31(22)23/h2-20H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole?
4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole has a molecular weight of 502.58 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-7-pyren-1-yl-2-pyridin-4-ylbenzotriazole is sourced from PubChem (CID 89456147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).