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

C52H32N2S — CID 166508968

About 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[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-[5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508968) has the molecular formula C52H32N2S and a molecular weight of 723.95 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[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-[5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508968
• Molecular Formula: C52H32N2S
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.27
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[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(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)s5)c4)c4ccccc34)nc12
• InChI: InChI=1S/C52H32N2S/c1-2-12-33(13-3-1)49-42-19-6-8-21-44(42)50(45-22-9-7-20-43(45)49)48-30-29-47(55-48)37-15-10-14-36(32-37)38-26-27-41(40-18-5-4-17-39(38)40)46-28-25-35-24-23-34-16-11-31-53-51(34)52(35)54-46/h1-32H/i11D,16D,23D,24D,25D,28D,31D
• InChIKey: MTFAWIKSUQJAMN-DSFQCDOMSA-N
• XLogP: 14.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	14.64
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-[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-[5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166508968) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[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-[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-[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(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)s5)c4)c4ccccc34)nc12.

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

The InChIKey is MTFAWIKSUQJAMN-DSFQCDOMSA-N. The full InChI is InChI=1S/C52H32N2S/c1-2-12-33(13-3-1)49-42-19-6-8-21-44(42)50(45-22-9-7-20-43(45)49)48-30-29-47(55-48)37-15-10-14-36(32-37)38-26-27-41(40-18-5-4-17-39(38)40)46-28-25-35-24-23-34-16-11-31-53-51(34)52(35)54-46/h1-32H/i11D,16D,23D,24D,25D,28D,31D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[3-[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-[5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 723.95 g/mol, XLogP of 14.64, 5 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-[5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).