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

C40H24O — CID 176840791

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

7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 176840791) has the molecular formula C40H24O and a molecular weight of 530.69 g/mol. Its IUPAC name is 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 176840791
• Molecular Formula: C40H24O
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.25
• IUPAC Name: 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3ccccc23)c([2H])c2c(oc3c4ccccc4ccc32)c1[2H]
• InChI: InChI=1S/C40H24O/c1-3-13-28-25(10-1)12-9-19-30(28)39-33-17-7-5-15-31(33)38(32-16-6-8-18-34(32)39)27-21-23-37-36(24-27)35-22-20-26-11-2-4-14-29(26)40(35)41-37/h1-24H/i1D,3D,9D,10D,12D,13D,19D,21D,23D,24D
• InChIKey: JMETUNGBZJFPFN-KQPBYRNISA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	11.53
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 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 176840791) is 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3ccccc23)c([2H])c2c(oc3c4ccccc4ccc32)c1[2H].

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

The InChIKey is JMETUNGBZJFPFN-KQPBYRNISA-N. The full InChI is InChI=1S/C40H24O/c1-3-13-28-25(10-1)12-9-19-30(28)39-33-17-7-5-15-31(33)38(32-16-6-8-18-34(32)39)27-21-23-37-36(24-27)35-22-20-26-11-2-4-14-29(26)40(35)41-37/h1-24H/i1D,3D,9D,10D,12D,13D,19D,21D,23D,24D.

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

7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 530.69 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9,10-trideuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 176840791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).