4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C66H38N6S — CID 58049693

About 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 58049693) has the molecular formula C66H38N6S and a molecular weight of 947.14 g/mol. Its IUPAC name is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• PubChem CID: 58049693
• Molecular Formula: C66H38N6S
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.29
• IUPAC Name: 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)s1
• InChI: InChI=1S/C66H38N6S/c1-68-66-59(50-35-33-48-52(42-22-10-3-11-23-42)39-55(44-26-14-5-15-27-44)70-63(48)65(50)72-61(66)46-30-18-7-19-31-46)57-37-36-56(73-57)58-49-34-32-47-51(41-20-8-2-9-21-41)38-54(43-24-12-4-13-25-43)69-62(47)64(49)71-60(53(58)40-67)45-28-16-6-17-29-45/h2-39H
• InChIKey: VIAODUZSAHZKQR-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 79.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The IUPAC name of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 58049693) is 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

What is the SMILES notation for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The canonical SMILES for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2c(C#N)c(-c3ccccc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccccc4)nc23)s1.

What is the InChIKey of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

The InChIKey is VIAODUZSAHZKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38N6S/c1-68-66-59(50-35-33-48-52(42-22-10-3-11-23-42)39-55(44-26-14-5-15-27-44)70-63(48)65(50)72-61(66)46-30-18-7-19-31-46)57-37-36-56(73-57)58-49-34-32-47-51(41-20-8-2-9-21-41)38-54(43-24-12-4-13-25-43)69-62(47)64(49)71-60(53(58)40-67)45-28-16-6-17-29-45/h2-39H.

What are the key properties of 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?

4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 947.14 g/mol, XLogP of 17.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)thiophen-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 58049693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).