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

C46H28O — CID 170663709

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

7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170663709) has the molecular formula C46H28O and a molecular weight of 607.80 g/mol. Its IUPAC name is 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170663709
• Molecular Formula: C46H28O
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.28
• IUPAC Name: 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5c6ccccc6ccc5c34)c3ccccc23)c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-13-31-27-33(24-23-29(31)11-1)32-14-9-15-34(28-32)43-36-17-5-7-19-38(36)44(39-20-8-6-18-37(39)43)40-21-10-22-42-45(40)41-26-25-30-12-3-4-16-35(30)46(41)47-42/h1-28H/i1D,2D,9D,11D,13D,14D,15D,23D,24D,27D,28D
• InChIKey: NIXPFDOCPREGKJ-IRHROYRASA-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	607.80
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 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170663709) is 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5c6ccccc6ccc5c34)c3ccccc23)c1[2H].

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

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

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

7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 607.80 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 7-[10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170663709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).