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

C42H26O — CID 170653878

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

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170653878) has the molecular formula C42H26O and a molecular weight of 564.78 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170653878
• Molecular Formula: C42H26O
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.31
• IUPAC Name: 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-27(14-3-1)29-16-6-7-18-31(29)39-32-19-8-10-21-34(32)40(35-22-11-9-20-33(35)39)36-23-12-24-38-41(36)37-26-25-28-15-4-5-17-30(28)42(37)43-38/h1-26H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D
• InChIKey: KILRKRAIRHUFLO-MTCBBWKDSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	12.05
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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170653878) is 1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is KILRKRAIRHUFLO-MTCBBWKDSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-27(14-3-1)29-16-6-7-18-31(29)39-32-19-8-10-21-34(32)40(35-22-11-9-20-33(35)39)36-23-12-24-38-41(36)37-26-25-28-15-4-5-17-30(28)42(37)43-38/h1-26H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D.

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

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 564.78 g/mol, XLogP of 12.05, 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-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).