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

C64H40N2S — CID 166509477

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

2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509477) has the molecular formula C64H40N2S and a molecular weight of 876.15 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509477
• Molecular Formula: C64H40N2S
• Molecular Weight: 876.15 g/mol
• Exact Mass: 875.34
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4cccc(-c5sc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c(-c6ccccc6)c5-c5ccccc5)c4)c4ccccc34)nc12
• InChI: InChI=1S/C64H40N2S/c1-4-18-41(19-5-1)57-52-29-12-14-31-54(52)60(55-32-15-13-30-53(55)57)64-59(43-22-8-3-9-23-43)58(42-20-6-2-7-21-42)63(67-64)47-25-16-24-46(40-47)48-36-37-51(50-28-11-10-27-49(48)50)56-38-35-45-34-33-44-26-17-39-65-61(44)62(45)66-56/h1-40H/i17D,26D,33D,34D,35D,38D,39D
• InChIKey: BOUWUKLHRMOEJE-VDOUSZOQSA-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	876.15
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 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509477) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4cccc(-c5sc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c(-c6ccccc6)c5-c5ccccc5)c4)c4ccccc34)nc12.

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

The InChIKey is BOUWUKLHRMOEJE-VDOUSZOQSA-N. The full InChI is InChI=1S/C64H40N2S/c1-4-18-41(19-5-1)57-52-29-12-14-31-54(52)60(55-32-15-13-30-53(55)57)64-59(43-22-8-3-9-23-43)58(42-20-6-2-7-21-42)63(67-64)47-25-16-24-46(40-47)48-36-37-51(50-28-11-10-27-49(48)50)56-38-35-45-34-33-44-26-17-39-65-61(44)62(45)66-56/h1-40H/i17D,26D,33D,34D,35D,38D,39D.

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

2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 876.15 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 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).