1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran

C48H26O2 — CID 160640378

About 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 160640378) has the molecular formula C48H26O2 and a molecular weight of 660.89 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 160640378
• Molecular Formula: C48H26O2
• Molecular Weight: 660.89 g/mol
• Exact Mass: 660.36
• IUPAC Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c6oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c7c6c5[2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
• InChI: InChI=1S/C48H26O2/c1-3-7-31-25-45-41(21-29(31)5-1)39-23-33(13-19-43(39)49-45)35-15-9-27-12-18-38-36(16-10-28-11-17-37(35)47(27)48(28)38)34-14-20-44-40(24-34)42-22-30-6-2-4-8-32(30)26-46(42)50-44/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: WMKQIYKJKBBCBM-JDLHVYKBSA-N
• XLogP: 14.02
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.89
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran (CID 160640378) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c(-c5c([2H])c([2H])c6oc7c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c([2H])c7c6c5[2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].

What is the InChIKey of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is WMKQIYKJKBBCBM-JDLHVYKBSA-N. The full InChI is InChI=1S/C48H26O2/c1-3-7-31-25-45-41(21-29(31)5-1)39-23-33(13-19-43(39)49-45)35-15-9-27-12-18-38-36(16-10-28-11-17-37(35)47(27)48(28)38)34-14-20-44-40(24-34)42-22-30-6-2-4-8-32(30)26-46(42)50-44/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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran?

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 660.89 g/mol, XLogP of 14.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[2,3,4,5,7,8,9,10-octadeuterio-6-(1,3,4,6,7,8,9,10,11-nonadeuterionaphtho[2,3-b][1]benzofuran-2-yl)pyren-1-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 160640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).