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

C46H28O — CID 170663753

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663753) has the molecular formula C46H28O and a molecular weight of 616.85 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170663753
• Molecular Formula: C46H28O
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.34
• IUPAC Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4c3[2H])c3ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-10-32-25-35(22-19-29(32)9-1)30-17-20-31(21-18-30)45-37-13-5-7-15-39(37)46(40-16-8-6-14-38(40)45)36-23-24-43-41(27-36)42-26-33-11-3-4-12-34(33)28-44(42)47-43/h1-28H/i1D,2D,3D,4D,9D,10D,11D,12D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: MVJYHUCVHFXBIN-BVUGBDQUSA-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	616.85
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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663753) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4c3[2H])c3ccccc23)c([2H])c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c2c1[2H].

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

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

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 616.85 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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).