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

C48H30O — CID 170662894

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

1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (PubChem CID 170662894) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
• PubChem CID: 170662894
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c3ccccc3c(-c3cccc(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3)c3ccccc23)c2c(oc3c([2H])c(-c4ccccc4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-13-31(14-3-1)33-27-28-42-45(30-33)49-44-26-12-25-43(48(42)44)47-40-22-8-6-20-38(40)46(39-21-7-9-23-41(39)47)35-18-10-17-34(29-35)37-24-11-16-32-15-4-5-19-36(32)37/h1-30H/i4D,5D,11D,12D,15D,16D,19D,24D,25D,26D,27D,28D,30D
• InChIKey: BHYAEFBVVNKKOF-WVSXOPQSSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	13.71
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 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (CID 170662894) is 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3cccc(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c3)c3ccccc23)c2c(oc3c([2H])c(-c4ccccc4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is BHYAEFBVVNKKOF-WVSXOPQSSA-N. The full InChI is InChI=1S/C48H30O/c1-2-13-31(14-3-1)33-27-28-42-45(30-33)49-44-26-12-25-43(48(42)44)47-40-22-8-6-20-38(40)46(39-21-7-9-23-41(39)47)35-18-10-17-34(29-35)37-24-11-16-32-15-4-5-19-36(32)37/h1-30H/i4D,5D,11D,12D,15D,16D,19D,24D,25D,26D,27D,28D,30D.

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

1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran has a molecular weight of 635.85 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is sourced from PubChem (CID 170662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).