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

C50H30O — CID 164831118

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

1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164831118) has the molecular formula C50H30O and a molecular weight of 676.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164831118
• Molecular Formula: C50H30O
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.42
• IUPAC Name: 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c9c([2H])c([2H])c([2H])c([2H])c9c87)c6[2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-13-33-29-35(24-23-31(33)11-1)48-41-15-5-7-17-43(41)49(44-18-8-6-16-42(44)48)40-22-10-20-38-36(19-9-21-39(38)40)34-25-27-45-47(30-34)51-46-28-26-32-12-3-4-14-37(32)50(45)46/h1-30H/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,27D,28D,29D,30D
• InChIKey: CXJCGCWMDHRGSQ-GMLXFPMMSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.97
LogP ≤ 5	14.35
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 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (CID 164831118) is 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c9c([2H])c([2H])c([2H])c([2H])c9c87)c6[2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is CXJCGCWMDHRGSQ-GMLXFPMMSA-N. The full InChI is InChI=1S/C50H30O/c1-2-13-33-29-35(24-23-31(33)11-1)48-41-15-5-7-17-43(41)49(44-18-8-6-16-42(44)48)40-22-10-20-38-36(19-9-21-39(38)40)34-25-27-45-47(30-34)51-46-28-26-32-12-3-4-14-37(32)50(45)46/h1-30H/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,27D,28D,29D,30D.

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

1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 676.97 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164831118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).