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

C45H28N4 — CID 118629727

IUPAC5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
SMILESC1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=CC(=C9)C1=CC=NC=C1
InChIInChI=1S/C45H28N4/c1-2-11-31-26-33(21-20-29(31)10-1)43-36-15-4-6-17-38(36)44(39-18-7-5-16-37(39)43)41-28-42-45(40-19-8-3-14-35(40)41)48-49(47-42)34-13-9-12-32(27-34)30-22-24-46-25-23-30/h1-28H
InChIKeyRCALVDHCKRUVHI-UHFFFAOYSA-N
MW624.70 g/mol
LogP12.10
Rot. Bonds4

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

5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole (PubChem CID 118629727) has the molecular formula C45H28N4 and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole.

Molecular Properties

Compound Name5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
PubChem CID118629727
Molecular FormulaC45H28N4
Molecular Weight624.70 g/mol
Exact Mass624.23
IUPAC Name5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
SMILESC1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=CC(=C9)C1=CC=NC=C1
InChIInChI=1S/C45H28N4/c1-2-11-31-26-33(21-20-29(31)10-1)43-36-15-4-6-17-38(36)44(39-18-7-5-16-37(39)43)41-28-42-45(40-19-8-3-14-35(40)41)48-49(47-42)34-13-9-12-32(27-34)30-22-24-46-25-23-30/h1-28H
InChIKeyRCALVDHCKRUVHI-UHFFFAOYSA-N
XLogP12.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity1080

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole?
The IUPAC name of 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole (CID 118629727) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole.
What is the SMILES notation for 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole?
The canonical SMILES for 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole is C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC7=NN(N=C7C8=CC=CC=C86)C9=CC=CC(=C9)C1=CC=NC=C1.
What is the InChIKey of 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole?
The InChIKey is RCALVDHCKRUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4/c1-2-11-31-26-33(21-20-29(31)10-1)43-36-15-4-6-17-38(36)44(39-18-7-5-16-37(39)43)41-28-42-45(40-19-8-3-14-35(40)41)48-49(47-42)34-13-9-12-32(27-34)30-22-24-46-25-23-30/h1-28H.
What are the key properties of 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole?
5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole has a molecular weight of 624.70 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole is sourced from PubChem (CID 118629727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).