7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran

C50H28O — CID 170940159

About 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran

7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran (PubChem CID 170940159) has the molecular formula C50H28O and a molecular weight of 644.77 g/mol. Its IUPAC name is 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170940159
• Molecular Formula: C50H28O
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.21
• IUPAC Name: 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran
• SMILES: c1ccc2c(c1)ccc1c2oc2c(-c3ccc4ccc5cccc6ccc3c4c56)ccc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)c21
• InChI: InChI=1S/C50H28O/c1-3-10-37-29(6-1)12-13-33-16-17-35-28-36(21-22-38(35)46(33)37)39-26-27-43(50-48(39)44-25-18-30-7-2-4-11-40(30)49(44)51-50)41-23-19-34-15-14-31-8-5-9-32-20-24-42(41)47(34)45(31)32/h1-28H
• InChIKey: MTMGCMJDZLTLNC-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran (CID 170940159) is 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran is c1ccc2c(c1)ccc1c2oc2c(-c3ccc4ccc5cccc6ccc3c4c56)ccc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)c21.

What is the InChIKey of 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

The InChIKey is MTMGCMJDZLTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O/c1-3-10-37-29(6-1)12-13-33-16-17-35-28-36(21-22-38(35)46(33)37)39-26-27-43(50-48(39)44-25-18-30-7-2-4-11-40(30)49(44)51-50)41-23-19-34-15-14-31-8-5-9-32-20-24-42(41)47(34)45(31)32/h1-28H.

What are the key properties of 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran?

7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran has a molecular weight of 644.77 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzo[g]phenanthren-3-yl-10-pyren-1-ylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).