2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene

C52H32S — CID 177272007

About 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene (PubChem CID 177272007) has the molecular formula C52H32S and a molecular weight of 696.94 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene
• PubChem CID: 177272007
• Molecular Formula: C52H32S
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.27
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4s3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc(-c5ccc6c(ccc7ccc(-c8ccccc8)cc76)c5)cc4c3)c2c1[2H]
• InChI: InChI=1S/C52H32S/c1-2-10-33(11-3-1)38-23-20-35-21-24-39-28-37(26-27-43(39)48(35)31-38)36-22-18-34-19-25-41(30-42(34)29-36)51-44-13-5-7-15-46(44)52(47-16-8-6-14-45(47)51)50-32-40-12-4-9-17-49(40)53-50/h1-32H/i5D,6D,7D,8D,13D,14D,15D,16D
• InChIKey: OFOTVDBCJMWAFW-QJHGOAIKSA-N
• XLogP: 15.34
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	15.34
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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene (CID 177272007) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene is [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4s3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccc(-c5ccc6c(ccc7ccc(-c8ccccc8)cc76)c5)cc4c3)c2c1[2H].

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

The InChIKey is OFOTVDBCJMWAFW-QJHGOAIKSA-N. The full InChI is InChI=1S/C52H32S/c1-2-10-33(11-3-1)38-23-20-35-21-24-39-28-37(26-27-43(39)48(35)31-38)36-22-18-34-19-25-41(30-42(34)29-36)51-44-13-5-7-15-46(44)52(47-16-8-6-14-45(47)51)50-32-40-12-4-9-17-49(40)53-50/h1-32H/i5D,6D,7D,8D,13D,14D,15D,16D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene has a molecular weight of 696.94 g/mol, XLogP of 15.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[7-(6-phenylphenanthren-2-yl)naphthalen-2-yl]anthracen-9-yl]-1-benzothiophene is sourced from PubChem (CID 177272007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).