1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C46H28O — CID 153473933

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

1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473933) has the molecular formula C46H28O and a molecular weight of 623.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473933
• Molecular Formula: C46H28O
• Molecular Weight: 623.89 g/mol
• Exact Mass: 623.38
• IUPAC Name: 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C46H28O/c1-3-16-34-29(11-1)13-10-22-35(34)31-14-9-15-32(27-31)44-37-18-5-7-20-39(37)45(40-21-8-6-19-38(40)44)33-24-25-42-41(28-33)46-36-17-4-2-12-30(36)23-26-43(46)47-42/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: VOJBIGVJGWCOPY-PBWXSUMKSA-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	623.89
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 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473933) is 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1cc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

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

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

What are the key properties of 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 623.89 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 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).