2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole

C37H23N3O — CID 58480084

IUPAC2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5ccccc5c5ncccc45)c3)c2)nc1
InChIInChI=1S/C37H23N3O/c1-2-12-30-25(9-1)23-32(31-13-8-18-39-36(30)31)28-20-27(24-10-7-11-26(19-24)33-14-5-6-17-38-33)21-29(22-28)37-40-34-15-3-4-16-35(34)41-37/h1-23H
InChIKeyILRQVRNLXAJPQN-UHFFFAOYSA-N
MW525.61 g/mol
LogP9.59
Rot. Bonds4

About 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole

2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 58480084) has the molecular formula C37H23N3O and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID58480084
Molecular FormulaC37H23N3O
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5ccccc5c5ncccc45)c3)c2)nc1
InChIInChI=1S/C37H23N3O/c1-2-12-30-25(9-1)23-32(31-13-8-18-39-36(30)31)28-20-27(24-10-7-11-26(19-24)33-14-5-6-17-38-33)21-29(22-28)37-40-34-15-3-4-16-35(34)41-37/h1-23H
InChIKeyILRQVRNLXAJPQN-UHFFFAOYSA-N
XLogP9.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole (CID 58480084) is 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc(-c2cccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5ccccc5c5ncccc45)c3)c2)nc1.
What is the InChIKey of 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is ILRQVRNLXAJPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3O/c1-2-12-30-25(9-1)23-32(31-13-8-18-39-36(30)31)28-20-27(24-10-7-11-26(19-24)33-14-5-6-17-38-33)21-29(22-28)37-40-34-15-3-4-16-35(34)41-37/h1-23H.
What are the key properties of 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole?
2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 525.61 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[h]quinolin-5-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).