10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

C54H30O — CID 170940435

About 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran

10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170940435) has the molecular formula C54H30O and a molecular weight of 694.83 g/mol. Its IUPAC name is 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170940435
• Molecular Formula: C54H30O
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.23
• IUPAC Name: 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c3c(ccc4ccccc43)cc12
• InChI: InChI=1S/C54H30O/c1-4-13-38-31(8-1)20-25-44-47(38)30-37-19-16-32-9-2-5-14-39(32)50(37)51(44)45-29-28-43(52-46-27-21-33-10-3-6-15-40(33)53(46)55-54(45)52)41-24-22-36-18-17-34-11-7-12-35-23-26-42(41)49(36)48(34)35/h1-30H
• InChIKey: RDQUHPGIYIBURW-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 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170940435) is 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The canonical SMILES for 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)c4c3oc3c5ccccc5ccc34)c3c(ccc4ccccc43)cc12.

What is the InChIKey of 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

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

What are the key properties of 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-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 10-naphtho[1,2-b]phenanthren-14-yl-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).