2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline

C66H40N2O — CID 166509013

About 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509013) has the molecular formula C66H40N2O and a molecular weight of 883.10 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509013
• Molecular Formula: C66H40N2O
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.35
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4c(-c5cccc6ccccc56)oc(-c5cccc6ccccc56)c4-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H]
• InChI: InChI=1S/C66H40N2O/c1-4-22-46-41(15-1)18-11-29-56(46)61-62(66(59-31-13-20-43-17-3-6-24-48(43)59)69-65(61)58-30-12-19-42-16-2-5-23-47(42)58)57-38-36-54(50-26-8-10-28-52(50)57)53-35-37-55(51-27-9-7-25-49(51)53)60-39-34-45-33-32-44-21-14-40-67-63(44)64(45)68-60/h1-40H/i7D,9D,25D,27D,35D,37D
• InChIKey: XFOICVYUJAIDHZ-KQJGZXKMSA-N
• XLogP: 18.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	18.14
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-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509013) is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4c(-c5cccc6ccccc56)oc(-c5cccc6ccccc56)c4-c4cccc5ccccc45)c4ccccc34)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H].

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

The InChIKey is XFOICVYUJAIDHZ-KQJGZXKMSA-N. The full InChI is InChI=1S/C66H40N2O/c1-4-22-46-41(15-1)18-11-29-56(46)61-62(66(59-31-13-20-43-17-3-6-24-48(43)59)69-65(61)58-30-12-19-42-16-2-5-23-47(42)58)57-38-36-54(50-26-8-10-28-52(50)57)53-35-37-55(51-27-9-7-25-49(51)53)60-39-34-45-33-32-44-21-14-40-67-63(44)64(45)68-60/h1-40H/i7D,9D,25D,27D,35D,37D.

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

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 883.10 g/mol, XLogP of 18.14, 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-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).