5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole

C43H28N4 — CID 90347120

IUPAC5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7ccncc7)cc6)nc5c4)ccc23)cc1
InChIInChI=1S/C43H28N4/c1-3-9-31(10-4-1)42-36-13-7-8-14-37(36)43(32-11-5-2-6-12-32)39-27-33(17-21-38(39)42)34-18-22-40-41(28-34)46-47(45-40)35-19-15-29(16-20-35)30-23-25-44-26-24-30/h1-28H
InChIKeyXBXNEFUFGORPKP-UHFFFAOYSA-N
MW600.73 g/mol
LogP10.79
Rot. Bonds5

About 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole

5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole (PubChem CID 90347120) has the molecular formula C43H28N4 and a molecular weight of 600.73 g/mol. Its IUPAC name is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole.

Molecular Properties

Compound Name5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole
PubChem CID90347120
Molecular FormulaC43H28N4
Molecular Weight600.73 g/mol
Exact Mass600.23
IUPAC Name5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7ccncc7)cc6)nc5c4)ccc23)cc1
InChIInChI=1S/C43H28N4/c1-3-9-31(10-4-1)42-36-13-7-8-14-37(36)43(32-11-5-2-6-12-32)39-27-33(17-21-38(39)42)34-18-22-40-41(28-34)46-47(45-40)35-19-15-29(16-20-35)30-23-25-44-26-24-30/h1-28H
InChIKeyXBXNEFUFGORPKP-UHFFFAOYSA-N
XLogP10.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 510.79
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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Related Compounds

5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381831
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
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
2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 58050360
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
4-[4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)benzotriazol-2-yl]phenyl]quinoline
CID 121381826
9-[10-(3,10-diphenyl-6-pyridin-4-ylanthracen-9-yl)anthracen-9-yl]carbazole
CID 130377426
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-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188

Frequently Asked Questions

What is the IUPAC name of 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole?
The IUPAC name of 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole (CID 90347120) is 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole.
What is the SMILES notation for 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole?
The canonical SMILES for 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nn(-c6ccc(-c7ccncc7)cc6)nc5c4)ccc23)cc1.
What is the InChIKey of 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole?
The InChIKey is XBXNEFUFGORPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4/c1-3-9-31(10-4-1)42-36-13-7-8-14-37(36)43(32-11-5-2-6-12-32)39-27-33(17-21-38(39)42)34-18-22-40-41(28-34)46-47(45-40)35-19-15-29(16-20-35)30-23-25-44-26-24-30/h1-28H.
What are the key properties of 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole?
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole has a molecular weight of 600.73 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-4-ylphenyl)benzotriazole is sourced from PubChem (CID 90347120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).