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

C42H26O — CID 164737877

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 164737877) has the molecular formula C42H26O and a molecular weight of 561.76 g/mol. Its IUPAC name is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 164737877
• Molecular Formula: C42H26O
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cccc6c5oc5ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)40-33-13-3-5-15-35(33)41(36-16-6-4-14-34(36)40)38-18-9-17-37-32-12-7-8-19-39(32)43-42(37)38/h1-26H/i1D,2D,3D,4D,5D,6D,10D,11D,13D,14D,15D,16D,22D,25D,26D
• InChIKey: ZBQIWZKMKGOZJH-RYZWQWETSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	12.05
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 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 164737877) is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cccc6c5oc5ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)cc3)c([2H])c([2H])c2c1[2H].

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

The InChIKey is ZBQIWZKMKGOZJH-RYZWQWETSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)40-33-13-3-5-15-35(33)41(36-16-6-4-14-34(36)40)38-18-9-17-37-32-12-7-8-19-39(32)43-42(37)38/h1-26H/i1D,2D,3D,4D,5D,6D,10D,11D,13D,14D,15D,16D,22D,25D,26D.

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 561.76 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 164737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).