1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

C45H30O — CID 166587549

About 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 166587549) has the molecular formula C45H30O and a molecular weight of 613.90 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 166587549
• Molecular Formula: C45H30O
• Molecular Weight: 613.90 g/mol
• Exact Mass: 613.40
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(C)c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H30O/c1-29-19-25-40-41(27-29)45(37-15-6-5-13-34(37)31-11-3-2-4-12-31)39-17-8-7-16-38(39)44(40)32-22-20-30(21-23-32)33-24-26-36-35-14-9-10-18-42(35)46-43(36)28-33/h2-28H,1H3/i2D,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: IQFQQQVRUGWTED-IKOGEUEDSA-N
• XLogP: 12.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.90
LogP ≤ 5	12.87
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 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 166587549) is 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c(C)c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is IQFQQQVRUGWTED-IKOGEUEDSA-N. The full InChI is InChI=1S/C45H30O/c1-29-19-25-40-41(27-29)45(37-15-6-5-13-34(37)31-11-3-2-4-12-31)39-17-8-7-16-38(39)44(40)32-22-20-30(21-23-32)33-24-26-36-35-14-9-10-18-42(35)46-43(36)28-33/h2-28H,1H3/i2D,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 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 613.90 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,7,8-heptadeuterio-6-methyl-10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 166587549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).