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

C46H28O — CID 177072214

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

1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (PubChem CID 177072214) has the molecular formula C46H28O and a molecular weight of 624.90 g/mol. Its IUPAC name is 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• PubChem CID: 177072214
• Molecular Formula: C46H28O
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.39
• IUPAC Name: 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c([2H])c([2H])c2c3oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-29(12-3-1)32-23-25-35-33(27-32)24-26-41-45-40(19-10-20-42(45)47-46(35)41)44-38-17-8-6-15-36(38)43(37-16-7-9-18-39(37)44)34-22-21-30-13-4-5-14-31(30)28-34/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: FAUNUGIBKVZKOQ-XLKZZZAPSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.90
LogP ≤ 5	13.20
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 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (CID 177072214) is 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c([2H])c([2H])c2c3oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c5[2H])c5c([2H])c([2H])c([2H])c([2H])c45)c32)c([2H])c1[2H].

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

The InChIKey is FAUNUGIBKVZKOQ-XLKZZZAPSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-29(12-3-1)32-23-25-35-33(27-32)24-26-41-45-40(19-10-20-42(45)47-46(35)41)44-38-17-8-6-15-36(38)43(37-16-7-9-18-39(37)44)34-22-21-30-13-4-5-14-31(30)28-34/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran has a molecular weight of 624.90 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,8,9,10-octadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177072214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).