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

C44H26O — CID 153473905

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473905) has the molecular formula C44H26O and a molecular weight of 596.85 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 153473905
• Molecular Formula: C44H26O
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.36
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C44H26O/c1-3-13-31-27(10-1)20-21-29-12-9-19-38(41(29)31)43-35-17-7-5-15-33(35)42(34-16-6-8-18-36(34)43)30-23-25-40-39(26-30)37-24-22-28-11-2-4-14-32(28)44(37)45-40/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: ZACYIUIEXBFKBW-JDLHVYKBSA-N
• XLogP: 12.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 153473905) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c(oc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c([2H])c32)c1[2H].

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

The InChIKey is ZACYIUIEXBFKBW-JDLHVYKBSA-N. The full InChI is InChI=1S/C44H26O/c1-3-13-31-27(10-1)20-21-29-12-9-19-38(41(29)31)43-35-17-7-5-15-33(35)42(34-16-6-8-18-36(34)43)30-23-25-40-39(26-30)37-24-22-28-11-2-4-14-32(28)44(37)45-40/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 596.85 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8,9,10-nonadeuteriophenanthren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).