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

C40H24O — CID 164836170

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 164836170) has the molecular formula C40H24O and a molecular weight of 543.77 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 164836170
• Molecular Formula: C40H24O
• Molecular Weight: 543.77 g/mol
• Exact Mass: 543.33
• IUPAC Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1cc2c([2H])c([2H])c([2H])c([2H])c2c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3oc4c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c4c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C40H24O/c1-2-10-26-21-29(18-17-25(26)9-1)39-31-13-5-7-15-33(31)40(34-16-8-6-14-32(34)39)30-19-20-37-35(23-30)36-22-27-11-3-4-12-28(27)24-38(36)41-37/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: NMLACDWKHNCDEX-VHSVCVEWSA-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	543.77
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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 164836170) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)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-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1cc2c([2H])c([2H])c([2H])c([2H])c2c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c3oc4c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c4c3c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

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

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 543.77 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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,5,6,7,8-hexadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 164836170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).