7-[7-[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[1,2-b][1]benzofuran

C50H30O — CID 166501753

About 7-[7-[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[1,2-b][1]benzofuran

7-[7-[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[1,2-b][1]benzofuran (PubChem CID 166501753) has the molecular formula C50H30O and a molecular weight of 661.88 g/mol. Its IUPAC name is 7-[7-[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[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[7-[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[1,2-b][1]benzofuran
• PubChem CID: 166501753
• Molecular Formula: C50H30O
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.32
• IUPAC Name: 7-[7-[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[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5cccc(-c6cccc7oc8c9ccccc9ccc8c67)c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-13-34-29-35(25-23-31(34)11-1)47-40-16-5-7-18-42(40)48(43-19-8-6-17-41(43)47)36-26-24-33-14-9-20-38(45(33)30-36)39-21-10-22-46-49(39)44-28-27-32-12-3-4-15-37(32)50(44)51-46/h1-30H/i1D,2D,5D,6D,7D,8D,11D,13D,16D,17D,18D,19D,23D,25D,29D
• InChIKey: DVXVSKRDGMCTCC-BILBECFBSA-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	661.88
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 7-[7-[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[1,2-b][1]benzofuran?

The IUPAC name of 7-[7-[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[1,2-b][1]benzofuran (CID 166501753) is 7-[7-[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[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[7-[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[1,2-b][1]benzofuran?

The canonical SMILES for 7-[7-[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[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5cccc(-c6cccc7oc8c9ccccc9ccc8c67)c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 7-[7-[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[1,2-b][1]benzofuran?

The InChIKey is DVXVSKRDGMCTCC-BILBECFBSA-N. The full InChI is InChI=1S/C50H30O/c1-2-13-34-29-35(25-23-31(34)11-1)47-40-16-5-7-18-42(40)48(43-19-8-6-17-41(43)47)36-26-24-33-14-9-20-38(45(33)30-36)39-21-10-22-46-49(39)44-28-27-32-12-3-4-15-37(32)50(44)51-46/h1-30H/i1D,2D,5D,6D,7D,8D,11D,13D,16D,17D,18D,19D,23D,25D,29D.

What are the key properties of 7-[7-[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[1,2-b][1]benzofuran?

7-[7-[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[1,2-b][1]benzofuran has a molecular weight of 661.88 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 7-[7-[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[1,2-b][1]benzofuran is sourced from PubChem (CID 166501753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).