2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline

C34H20N2S — CID 164823121

About 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline

2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 164823121) has the molecular formula C34H20N2S and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 164823121
• Molecular Formula: C34H20N2S
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.18
• IUPAC Name: 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C34H20N2S/c1-2-9-24-23(8-1)25(28-11-5-12-29-27-10-3-4-13-31(27)37-34(28)29)17-18-26(24)30-19-16-22-15-14-21-7-6-20-35-32(21)33(22)36-30/h1-20H/i3D,4D,5D,10D,11D,12D,13D
• InChIKey: LYUREHXEAMTOAC-PUOQHVAMSA-N
• XLogP: 9.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 164823121) is 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(sc3c(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is LYUREHXEAMTOAC-PUOQHVAMSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-9-24-23(8-1)25(28-11-5-12-29-27-10-3-4-13-31(27)37-34(28)29)17-18-26(24)30-19-16-22-15-14-21-7-6-20-35-32(21)33(22)36-30/h1-20H/i3D,4D,5D,10D,11D,12D,13D.

What are the key properties of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline?

2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 495.66 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 164823121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).