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

C43H28O — CID 167406801

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

1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran (PubChem CID 167406801) has the molecular formula C43H28O and a molecular weight of 575.79 g/mol. Its IUPAC name is 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran
• PubChem CID: 167406801
• Molecular Formula: C43H28O
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.31
• IUPAC Name: 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(Cc4cccc5oc6c(-c7ccccc7)cccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C43H28O/c1-2-13-29(14-3-1)32-23-12-25-38-41-30(17-11-26-40(41)44-43(32)38)27-39-33-19-6-8-21-36(33)42(37-22-9-7-20-34(37)39)35-24-10-16-28-15-4-5-18-31(28)35/h1-26H,27H2/i4D,5D,6D,7D,8D,9D,10D,15D,16D,18D,19D,20D,21D,22D,24D
• InChIKey: LAFUGNBXOOJRRC-FLRXTNMXSA-N
• XLogP: 11.97
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	11.97
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-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran?

The IUPAC name of 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran (CID 167406801) is 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran.

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

The canonical SMILES for 1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(Cc4cccc5oc6c(-c7ccccc7)cccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is LAFUGNBXOOJRRC-FLRXTNMXSA-N. The full InChI is InChI=1S/C43H28O/c1-2-13-29(14-3-1)32-23-12-25-38-41-30(17-11-26-40(41)44-43(32)38)27-39-33-19-6-8-21-36(33)42(37-22-9-7-20-34(37)39)35-24-10-16-28-15-4-5-18-31(28)35/h1-26H,27H2/i4D,5D,6D,7D,8D,9D,10D,15D,16D,18D,19D,20D,21D,22D,24D.

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

1-[[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran has a molecular weight of 575.79 g/mol, XLogP of 11.97, 4 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-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]methyl]-6-phenyldibenzofuran is sourced from PubChem (CID 167406801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).