5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

C44H27N5 — CID 118629742

IUPAC5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESc1cncc(-c2ccc(-n3nc4cc(-c5c6ccccc6c(-c6cncc7ccccc67)c6ccccc56)c5ccccc5c4n3)cc2)c1
InChIInChI=1S/C44H27N5/c1-2-12-32-30(10-1)26-46-27-40(32)43-36-16-6-4-14-34(36)42(35-15-5-7-17-37(35)43)39-24-41-44(38-18-8-3-13-33(38)39)48-49(47-41)31-21-19-28(20-22-31)29-11-9-23-45-25-29/h1-27H
InChIKeyFAPDAIFTBQBUEH-UHFFFAOYSA-N
MW625.74 g/mol
LogP10.82
Rot. Bonds4

About 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole

5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (PubChem CID 118629742) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

Compound Name5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
PubChem CID118629742
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
SMILESc1cncc(-c2ccc(-n3nc4cc(-c5c6ccccc6c(-c6cncc7ccccc67)c6ccccc56)c5ccccc5c4n3)cc2)c1
InChIInChI=1S/C44H27N5/c1-2-12-32-30(10-1)26-46-27-40(32)43-36-16-6-4-14-34(36)42(35-15-5-7-17-37(35)43)39-24-41-44(38-18-8-3-13-33(38)39)48-49(47-41)31-21-19-28(20-22-31)29-11-9-23-45-25-29/h1-27H
InChIKeyFAPDAIFTBQBUEH-UHFFFAOYSA-N
XLogP10.82
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.82
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

5-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118629755
5-(9,10-diphenylanthracen-2-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 141416223
5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole;5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole;5-(10-phenylanthracen-9-yl)-2-pyridin-3-ylbenzo[e]benzotriazole;5-(10-phenylanthracen-9-yl)-2-pyridin-4-ylbenzo[e]benzotriazole;5-(10-phenylanthracen-9-yl)-2-(6-pyridin-2-yl-3-pyridinyl)benzo[e]benzotriazole;5-(10-pyridin-3-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole;2-(3-pyridin-3-ylphenyl)-5-(10-quinolin-3-ylanthracen-9-yl)benzo[e]benzotriazole;2-(4-pyridin-3-ylphenyl)-5-(10-quinolin-3-ylanthracen-9-yl)benzo[e]benzotriazole
CID 158403490
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
5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
CID 118629727
4,6-bis(4-phenylnaphthalen-1-yl)-2-(4-pyridin-3-ylphenyl)benzotriazole
CID 90340182
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
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
3-[4-[10-(3-pyridin-3-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine
CID 118564006
5-(9,10-diphenylanthracen-2-yl)-2-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]benzotriazole
CID 121381831
5-(9,9-dimethylfluoren-2-yl)-2-(3-pyridin-3-ylphenyl)benzo[e]benzotriazole
CID 118631088

Frequently Asked Questions

What is the IUPAC name of 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The IUPAC name of 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole (CID 118629742) is 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole.
What is the SMILES notation for 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The canonical SMILES for 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is c1cncc(-c2ccc(-n3nc4cc(-c5c6ccccc6c(-c6cncc7ccccc67)c6ccccc56)c5ccccc5c4n3)cc2)c1.
What is the InChIKey of 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
The InChIKey is FAPDAIFTBQBUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-2-12-32-30(10-1)26-46-27-40(32)43-36-16-6-4-14-34(36)42(35-15-5-7-17-37(35)43)39-24-41-44(38-18-8-3-13-33(38)39)48-49(47-41)31-21-19-28(20-22-31)29-11-9-23-45-25-29/h1-27H.
What are the key properties of 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole?
5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole has a molecular weight of 625.74 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-isoquinolin-4-ylanthracen-9-yl)-2-(4-pyridin-3-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 118629742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).