2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran

C44H26O2 — CID 176745092

About 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran (PubChem CID 176745092) has the molecular formula C44H26O2 and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran
• PubChem CID: 176745092
• Molecular Formula: C44H26O2
• Molecular Weight: 601.78 g/mol
• Exact Mass: 601.29
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4oc5c(ccc6oc7ccccc7c65)c4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-14-28(15-3-1)39-36-25-26-38-42(35-22-10-11-24-37(35)45-38)43(36)46-44(39)41-33-20-8-6-18-31(33)40(32-19-7-9-21-34(32)41)30-23-12-16-27-13-4-5-17-29(27)30/h1-26H/i4D,5D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,20D,21D,23D
• InChIKey: ZTBQTLCYBAZHEQ-WNGMRKEPSA-N
• XLogP: 12.79
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.78
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran (CID 176745092) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran.

What is the SMILES notation for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran?

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4oc5c(ccc6oc7ccccc7c65)c4-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran?

The InChIKey is ZTBQTLCYBAZHEQ-WNGMRKEPSA-N. The full InChI is InChI=1S/C44H26O2/c1-2-14-28(15-3-1)39-36-25-26-38-42(35-22-10-11-24-37(35)45-38)43(36)46-44(39)41-33-20-8-6-18-31(33)40(32-19-7-9-21-34(32)41)30-23-12-16-27-13-4-5-17-29(27)30/h1-26H/i4D,5D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,20D,21D,23D.

What are the key properties of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran?

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran has a molecular weight of 601.78 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-3-phenyl-[1]benzofuro[2,3-g][1]benzofuran is sourced from PubChem (CID 176745092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).