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

C64H40N2S — CID 166508820

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

2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508820) has the molecular formula C64H40N2S and a molecular weight of 875.14 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508820
• Molecular Formula: C64H40N2S
• Molecular Weight: 875.14 g/mol
• Exact Mass: 874.33
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4sc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c(-c5ccccc5)c4-c4ccccc4)cc3)c2c1[2H]
• InChI: InChI=1S/C64H40N2S/c1-4-17-42(18-5-1)57-52-26-12-14-28-54(52)60(55-29-15-13-27-53(55)57)64-59(44-21-8-3-9-22-44)58(43-19-6-2-7-20-43)63(67-64)47-34-30-41(31-35-47)48-37-38-51(50-25-11-10-24-49(48)50)56-39-36-46-33-32-45-23-16-40-65-61(45)62(46)66-56/h1-40H/i10D,11D,24D,25D,37D,38D
• InChIKey: BVPFGCQHEVFREN-YBLJTJINSA-N
• XLogP: 17.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.14
LogP ≤ 5	17.97
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-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508820) is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4sc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c(-c5ccccc5)c4-c4ccccc4)cc3)c2c1[2H].

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

The InChIKey is BVPFGCQHEVFREN-YBLJTJINSA-N. The full InChI is InChI=1S/C64H40N2S/c1-4-17-42(18-5-1)57-52-26-12-14-28-54(52)60(55-29-15-13-27-53(55)57)64-59(44-21-8-3-9-22-44)58(43-19-6-2-7-20-43)63(67-64)47-34-30-41(31-35-47)48-37-38-51(50-25-11-10-24-49(48)50)56-39-36-46-33-32-45-23-16-40-65-61(45)62(46)66-56/h1-40H/i10D,11D,24D,25D,37D,38D.

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

2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 875.14 g/mol, XLogP of 17.97, 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-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).