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

C50H30O — CID 164830959

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

1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164830959) has the molecular formula C50H30O and a molecular weight of 676.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164830959
• Molecular Formula: C50H30O
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.42
• IUPAC Name: 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c32)c1-c1c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C50H30O/c1-4-17-34-31(13-1)16-11-24-37(34)47-38-20-7-9-22-40(38)48(41-23-10-8-21-39(41)47)42-29-27-32-14-2-5-18-35(32)46(42)43-25-12-26-44-49-36-19-6-3-15-33(36)28-30-45(49)51-50(43)44/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: ZCTZVPDQMVUUNN-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 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (CID 164830959) is 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c32)c1-c1c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is ZCTZVPDQMVUUNN-GMLXFPMMSA-N. The full InChI is InChI=1S/C50H30O/c1-4-17-34-31(13-1)16-11-24-37(34)47-38-20-7-9-22-40(38)48(41-23-10-8-21-39(41)47)42-29-27-32-14-2-5-18-35(32)46(42)43-25-12-26-44-49-36-19-6-3-15-33(36)28-30-45(49)51-50(43)44/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 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran?

1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-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 1,2,3,4,5,6,9,10,11-nonadeuterio-8-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164830959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).