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

C40H24O — CID 153473697

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473697) has the molecular formula C40H24O and a molecular weight of 535.72 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473697
• Molecular Formula: C40H24O
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.28
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-11-27-23-28(18-17-25(27)9-1)38-31-13-5-7-15-33(31)39(34-16-8-6-14-32(34)38)29-20-21-36-35(24-29)40-30-12-4-3-10-26(30)19-22-37(40)41-36/h1-24H/i1D,2D,5D,6D,7D,8D,9D,11D,13D,14D,15D,16D,17D,18D,23D
• InChIKey: IYWSGMBELZAYFV-KXVMCXOPSA-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	535.72
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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473697) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6ccc7ccccc7c6c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

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

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 535.72 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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).