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

C46H28O — CID 170663987

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

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170663987) has the molecular formula C46H28O and a molecular weight of 610.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170663987
• Molecular Formula: C46H28O
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c45)c4ccccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-13-29(14-3-1)31-27-28-39(34-18-7-6-17-33(31)34)43-35-19-8-10-21-37(35)44(38-22-11-9-20-36(38)43)40-23-12-24-42-45(40)41-26-25-30-15-4-5-16-32(30)46(41)47-42/h1-28H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,16D,23D,24D,25D,26D
• InChIKey: NSPFUZZUPRGSOL-PHXKUOICSA-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	610.81
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 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170663987) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c45)c4ccccc34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is NSPFUZZUPRGSOL-PHXKUOICSA-N. The full InChI is InChI=1S/C46H28O/c1-2-13-29(14-3-1)31-27-28-39(34-18-7-6-17-33(31)34)43-35-19-8-10-21-37(35)44(38-22-11-9-20-36(38)43)40-23-12-24-42-45(40)41-26-25-30-15-4-5-16-32(30)46(41)47-42/h1-28H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,16D,23D,24D,25D,26D.

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

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 610.81 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 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170663987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).