2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 170663780

About 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663780) has the molecular formula C46H28O and a molecular weight of 605.78 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170663780
• Molecular Formula: C46H28O
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.27
• IUPAC Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-32-26-35(25-22-29(32)10-1)30-20-23-31(24-21-30)44-36-14-5-7-16-38(36)45(39-17-8-6-15-37(39)44)40-18-9-19-42-46(40)41-27-33-12-3-4-13-34(33)28-43(41)47-42/h1-28H/i3D,4D,9D,12D,13D,18D,19D,27D,28D
• InChIKey: KBSGZJUSXILIRP-RUNBAPGOSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	13.20
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 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663780) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].

What is the InChIKey of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is KBSGZJUSXILIRP-RUNBAPGOSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-32-26-35(25-22-29(32)10-1)30-20-23-31(24-21-30)44-36-14-5-7-16-38(36)45(39-17-8-6-15-37(39)44)40-18-9-19-42-46(40)41-27-33-12-3-4-13-34(33)28-43(41)47-42/h1-28H/i3D,4D,9D,12D,13D,18D,19D,27D,28D.

What are the key properties of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 605.78 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).