1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran

C40H26O — CID 166544992

About 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran

1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran (PubChem CID 166544992) has the molecular formula C40H26O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran.

Molecular Properties

• Compound Name: 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran
• PubChem CID: 166544992
• Molecular Formula: C40H26O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.25
• IUPAC Name: 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran
• SMILES: [2H]C1=C([2H])C([2H])C([2H])(c2cccc3ccccc23)c2c1c([2H])c1c([2H])c([2H])c([2H])c([2H])c1c2-c1coc2c1ccc1c3ccccc3ccc12
• InChI: InChI=1S/C40H26O/c1-4-14-29-25(9-1)12-7-17-32(29)34-18-8-13-28-23-27-11-3-6-16-31(27)39(38(28)34)37-24-41-40-35-20-19-26-10-2-5-15-30(26)33(35)21-22-36(37)40/h1-17,19-24,34H,18H2/i3D,6D,8D,11D,13D,16D,18D,23D,34D
• InChIKey: VVWZHRZSEJWKCQ-ABLFMNJDSA-N
• XLogP: 11.26
• 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	531.70
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran?

The IUPAC name of 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran (CID 166544992) is 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran.

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

The canonical SMILES for 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran is [2H]C1=C([2H])C([2H])C([2H])(c2cccc3ccccc23)c2c1c([2H])c1c([2H])c([2H])c([2H])c([2H])c1c2-c1coc2c1ccc1c3ccccc3ccc12.

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

The InChIKey is VVWZHRZSEJWKCQ-ABLFMNJDSA-N. The full InChI is InChI=1S/C40H26O/c1-4-14-29-25(9-1)12-7-17-32(29)34-18-8-13-28-23-27-11-3-6-16-31(27)39(38(28)34)37-24-41-40-35-20-19-26-10-2-5-15-30(26)33(35)21-22-36(37)40/h1-17,19-24,34H,18H2/i3D,6D,8D,11D,13D,16D,18D,23D,34D.

What are the key properties of 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran?

1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran has a molecular weight of 531.70 g/mol, XLogP of 11.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,4,5,6,7,8,10-nonadeuterio-1-naphthalen-1-yl-2H-anthracen-9-yl)naphtho[1,2-g][1]benzofuran is sourced from PubChem (CID 166544992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).