8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran

C54H30O — CID 170939688

About 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran

8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran (PubChem CID 170939688) has the molecular formula C54H30O and a molecular weight of 694.83 g/mol. Its IUPAC name is 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
• PubChem CID: 170939688
• Molecular Formula: C54H30O
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.23
• IUPAC Name: 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1c(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc4c3oc3ccc5ccccc5c34)c3c(ccc4ccccc43)cc12
• InChI: InChI=1S/C54H30O/c1-4-13-39-31(8-1)20-25-44-45(39)28-37-19-16-32-9-2-5-14-41(32)51(37)53(44)47-30-38(29-46-52-42-15-6-3-10-33(42)23-27-48(52)55-54(46)47)40-24-21-36-18-17-34-11-7-12-35-22-26-43(40)50(36)49(34)35/h1-30H
• InChIKey: NBRUARJMRWROEU-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?

The IUPAC name of 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran (CID 170939688) is 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?

The canonical SMILES for 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran is c1ccc2c(c1)ccc1c(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc4c3oc3ccc5ccccc5c34)c3c(ccc4ccccc43)cc12.

What is the InChIKey of 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?

The InChIKey is NBRUARJMRWROEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O/c1-4-13-39-31(8-1)20-25-44-45(39)28-37-19-16-32-9-2-5-14-41(32)51(37)53(44)47-30-38(29-46-52-42-15-6-3-10-33(42)23-27-48(52)55-54(46)47)40-24-21-36-18-17-34-11-7-12-35-22-26-43(40)50(36)49(34)35/h1-30H.

What are the key properties of 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran?

8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran has a molecular weight of 694.83 g/mol, XLogP of 15.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-naphtho[1,2-b]phenanthren-14-yl-10-pyren-1-ylnaphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 170939688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).