2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C64H40N2O — CID 166508855

About 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508855) has the molecular formula C64H40N2O and a molecular weight of 859.07 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508855
• Molecular Formula: C64H40N2O
• Molecular Weight: 859.07 g/mol
• Exact Mass: 858.35
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3cccc(-c4c(-c5ccccc5)oc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4-c4ccccc4)c3)c2c1[2H]
• InChI: InChI=1S/C64H40N2O/c1-4-18-41(19-5-1)57-52-29-12-14-31-54(52)60(55-32-15-13-30-53(55)57)64-58(42-20-6-2-7-21-42)59(63(67-64)45-22-8-3-9-23-45)47-25-16-24-46(40-47)48-36-37-51(50-28-11-10-27-49(48)50)56-38-35-44-34-33-43-26-17-39-65-61(43)62(44)66-56/h1-40H/i10D,11D,27D,28D,36D,37D
• InChIKey: BJCPKALKHXCYJQ-LJNDNZDPSA-N
• XLogP: 17.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.07
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508855) is 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3cccc(-c4c(-c5ccccc5)oc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c4-c4ccccc4)c3)c2c1[2H].

What is the InChIKey of 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is BJCPKALKHXCYJQ-LJNDNZDPSA-N. The full InChI is InChI=1S/C64H40N2O/c1-4-18-41(19-5-1)57-52-29-12-14-31-54(52)60(55-32-15-13-30-53(55)57)64-58(42-20-6-2-7-21-42)59(63(67-64)45-22-8-3-9-23-45)47-25-16-24-46(40-47)48-36-37-51(50-28-11-10-27-49(48)50)56-38-35-44-34-33-43-26-17-39-65-61(43)62(44)66-56/h1-40H/i10D,11D,27D,28D,36D,37D.

What are the key properties of 2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 859.07 g/mol, XLogP of 17.50, 7 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-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).