2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

C72H44N4O2 — CID 158723031

About 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole

2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 158723031) has the molecular formula C72H44N4O2 and a molecular weight of 997.17 g/mol. Its IUPAC name is 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 158723031
• Molecular Formula: C72H44N4O2
• Molecular Weight: 997.17 g/mol
• Exact Mass: 996.35
• IUPAC Name: 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
• SMILES: c1cc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc23)c2cnccc2c1.c1ccc2oc(-c3ccc(-c4c5ccccc5c(-c5ccnc6ccccc56)c5ccccc45)cc3)nc2c1
• InChI: InChI=1S/2C36H22N2O/c1-3-12-28-26(10-1)34(23-17-19-24(20-18-23)36-38-32-15-7-8-16-33(32)39-36)27-11-2-4-13-29(27)35(28)30-21-22-37-31-14-6-5-9-25(30)31;1-3-11-28-26(9-1)34(24-16-18-25(19-17-24)36-38-32-14-5-6-15-33(32)39-36)27-10-2-4-12-29(27)35(28)30-13-7-8-23-20-21-37-22-31(23)30/h2*1-22H
• InChIKey: IKDQZLDRNZENDK-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.17
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole (CID 158723031) is 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is c1cc(-c2c3ccccc3c(-c3ccc(-c4nc5ccccc5o4)cc3)c3ccccc23)c2cnccc2c1.c1ccc2oc(-c3ccc(-c4c5ccccc5c(-c5ccnc6ccccc56)c5ccccc45)cc3)nc2c1.

What is the InChIKey of 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The InChIKey is IKDQZLDRNZENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H22N2O/c1-3-12-28-26(10-1)34(23-17-19-24(20-18-23)36-38-32-15-7-8-16-33(32)39-36)27-11-2-4-13-29(27)35(28)30-21-22-37-31-14-6-5-9-25(30)31;1-3-11-28-26(9-1)34(24-16-18-25(19-17-24)36-38-32-14-5-6-15-33(32)39-36)27-10-2-4-12-29(27)35(28)30-13-7-8-23-20-21-37-22-31(23)30/h2*1-22H.

What are the key properties of 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole?

2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 997.17 g/mol, XLogP of 19.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10-isoquinolin-8-ylanthracen-9-yl)phenyl]-1,3-benzoxazole;2-[4-(10-quinolin-4-ylanthracen-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158723031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).