2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole

C38H22N4O — CID 58480061

IUPAC2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ncccc3cc2c1
InChIInChI=1S/C38H22N4O/c1-2-11-29-23(8-1)18-24-9-5-15-39-35(24)34(29)27-19-26(20-28(21-27)38-42-32-13-3-4-14-33(32)43-38)31-22-25-10-6-16-40-36(25)37-30(31)12-7-17-41-37/h1-22H
InChIKeyNEVBWUSRITWDML-UHFFFAOYSA-N
MW550.62 g/mol
LogP9.63
Rot. Bonds3

About 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole

2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole (PubChem CID 58480061) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
PubChem CID58480061
Molecular FormulaC38H22N4O
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ncccc3cc2c1
InChIInChI=1S/C38H22N4O/c1-2-11-29-23(8-1)18-24-9-5-15-39-35(24)34(29)27-19-26(20-28(21-27)38-42-32-13-3-4-14-33(32)43-38)31-22-25-10-6-16-40-36(25)37-30(31)12-7-17-41-37/h1-22H
InChIKeyNEVBWUSRITWDML-UHFFFAOYSA-N
XLogP9.63
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole (CID 58480061) is 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole is c1ccc2c(-c3cc(-c4nc5ccccc5o4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ncccc3cc2c1.
What is the InChIKey of 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
The InChIKey is NEVBWUSRITWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-11-29-23(8-1)18-24-9-5-15-39-35(24)34(29)27-19-26(20-28(21-27)38-42-32-13-3-4-14-33(32)43-38)31-22-25-10-6-16-40-36(25)37-30(31)12-7-17-41-37/h1-22H.
What are the key properties of 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole?
2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[g]quinolin-10-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).