2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C60H36N2S — CID 166508979

About 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508979) has the molecular formula C60H36N2S and a molecular weight of 823.07 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508979
• Molecular Formula: C60H36N2S
• Molecular Weight: 823.07 g/mol
• Exact Mass: 822.30
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4c(-c5ccccc5)sc(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C60H36N2S/c1-3-11-38(12-4-1)56-55(59(45-13-5-2-6-14-45)63-60(56)51-32-29-41-25-24-39-15-9-16-40-28-31-50(51)54(41)53(39)40)42-22-20-37(21-23-42)46-33-34-49(48-19-8-7-18-47(46)48)52-35-30-44-27-26-43-17-10-36-61-57(43)58(44)62-52/h1-36H/i7D,8D,18D,19D,33D,34D
• InChIKey: BPJJTJYUDFXYOQ-ZPIBLJSBSA-N
• XLogP: 16.90
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.07
LogP ≤ 5	16.90
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-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508979) is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4c(-c5ccccc5)sc(-c5ccc6ccc7cccc8ccc5c6c78)c4-c4ccccc4)cc3)c2c1[2H].

What is the InChIKey of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is BPJJTJYUDFXYOQ-ZPIBLJSBSA-N. The full InChI is InChI=1S/C60H36N2S/c1-3-11-38(12-4-1)56-55(59(45-13-5-2-6-14-45)63-60(56)51-32-29-41-25-24-39-15-9-16-40-28-31-50(51)54(41)53(39)40)42-22-20-37(21-23-42)46-33-34-49(48-19-8-7-18-47(46)48)52-35-30-44-27-26-43-17-10-36-61-57(43)58(44)62-52/h1-36H/i7D,8D,18D,19D,33D,34D.

What are the key properties of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 823.07 g/mol, XLogP of 16.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).