2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C50H42O — CID 167669544

About 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 167669544) has the molecular formula C50H42O and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 167669544
• Molecular Formula: C50H42O
• Molecular Weight: 658.89 g/mol
• Exact Mass: 658.32
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: Cc1c(C)c(C)c2c(-c3ccccc3-c3ccccc3)c3c(C)c(C)c(C)c(C)c3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c2c1C
• InChI: InChI=1S/C50H42O/c1-27-29(3)33(7)47-45(31(27)5)49(38-22-23-43-41(25-38)42-24-36-18-12-13-19-37(36)26-44(42)51-43)46-32(6)28(2)30(4)34(8)48(46)50(47)40-21-15-14-20-39(40)35-16-10-9-11-17-35/h9-26H,1-8H3
• InChIKey: KKDYPDBDIOSBNK-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.89
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 167669544) is 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is Cc1c(C)c(C)c2c(-c3ccccc3-c3ccccc3)c3c(C)c(C)c(C)c(C)c3c(-c3ccc4oc5cc6ccccc6cc5c4c3)c2c1C.

What is the InChIKey of 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is KKDYPDBDIOSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42O/c1-27-29(3)33(7)47-45(31(27)5)49(38-22-23-43-41(25-38)42-24-36-18-12-13-19-37(36)26-44(42)51-43)46-32(6)28(2)30(4)34(8)48(46)50(47)40-21-15-14-20-39(40)35-16-10-9-11-17-35/h9-26H,1-8H3.

What are the key properties of 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 658.89 g/mol, XLogP of 14.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octamethyl-10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 167669544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).