1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene

C41H28 — CID 165014350

About 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene

1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene (PubChem CID 165014350) has the molecular formula C41H28 and a molecular weight of 534.76 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene
• PubChem CID: 165014350
• Molecular Formula: C41H28
• Molecular Weight: 534.76 g/mol
• Exact Mass: 534.31
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4c([2H])c(C)c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C41H28/c1-27-17-24-38-39(25-27)40(31-21-18-29(19-22-31)33-23-20-28-9-2-3-11-32(28)26-33)36-14-6-7-15-37(36)41(38)35-16-8-12-30-10-4-5-13-34(30)35/h2-26H,1H3/i4D,5D,6D,7D,8D,10D,12D,13D,14D,15D,16D,17D,24D,25D
• InChIKey: LDFMIHDAYRLNSO-RYAHGXCSSA-N
• XLogP: 11.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene (CID 165014350) is 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4c([2H])c(C)c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene?

The InChIKey is LDFMIHDAYRLNSO-RYAHGXCSSA-N. The full InChI is InChI=1S/C41H28/c1-27-17-24-38-39(25-27)40(31-21-18-29(19-22-31)33-23-20-28-9-2-3-11-32(28)26-33)36-14-6-7-15-37(36)41(38)35-16-8-12-30-10-4-5-13-34(30)35/h2-26H,1H3/i4D,5D,6D,7D,8D,10D,12D,13D,14D,15D,16D,17D,24D,25D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene?

1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene has a molecular weight of 534.76 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-methyl-9-(4-naphthalen-2-ylphenyl)anthracene is sourced from PubChem (CID 165014350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).