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

C50H30O2 — CID 153436613

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

1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 153436613) has the molecular formula C50H30O2 and a molecular weight of 690.96 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 153436613
• Molecular Formula: C50H30O2
• Molecular Weight: 690.96 g/mol
• Exact Mass: 690.40
• IUPAC Name: 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)ccc(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C50H30O2/c1-2-14-40-39(13-1)47(33-27-23-31(24-28-33)35-17-9-19-43-37-11-5-7-21-45(37)51-49(35)43)41-15-3-4-16-42(41)48(40)34-29-25-32(26-30-34)36-18-10-20-44-38-12-6-8-22-46(38)52-50(36)44/h1-30H/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,27D,28D,29D
• InChIKey: YFGCEWRYNNSGGN-UMZJNOHISA-N
• XLogP: 14.46
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.96
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 153436613) is 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c([2H])c([2H])c([2H])c23)ccc(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

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

The InChIKey is YFGCEWRYNNSGGN-UMZJNOHISA-N. The full InChI is InChI=1S/C50H30O2/c1-2-14-40-39(13-1)47(33-27-23-31(24-28-33)35-17-9-19-43-37-11-5-7-21-45(37)51-49(35)43)41-15-3-4-16-42(41)48(40)34-29-25-32(26-30-34)36-18-10-20-44-38-12-6-8-22-46(38)52-50(36)44/h1-30H/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,27D,28D,29D.

What are the key properties of 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 690.96 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,7,8,9-heptadeuterio-6-[2,3-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 153436613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).