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

C46H28O — CID 153474894

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

1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 153474894) has the molecular formula C46H28O and a molecular weight of 624.90 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 153474894
• Molecular Formula: C46H28O
• Molecular Weight: 624.90 g/mol
• Exact Mass: 624.39
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-34-30(10-1)22-23-31-24-27-33(28-41(31)34)29-20-25-32(26-21-29)44-35-12-3-5-14-37(35)45(38-15-6-4-13-36(38)44)40-17-9-19-43-46(40)39-16-7-8-18-42(39)47-43/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: CQEALCUWCWNEGN-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 153474894) is 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H].

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

The InChIKey is CQEALCUWCWNEGN-XLKZZZAPSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-34-30(10-1)22-23-31-24-27-33(28-41(31)34)29-20-25-32(26-21-29)44-35-12-3-5-14-37(35)45(38-15-6-4-13-36(38)44)40-17-9-19-43-46(40)39-16-7-8-18-42(39)47-43/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 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran?

1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran 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 1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,4,5,6,7,8,9,10-nonadeuteriophenanthren-3-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153474894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).