2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile

C72H47N5 — CID 153458243

About 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile

2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile (PubChem CID 153458243) has the molecular formula C72H47N5 and a molecular weight of 982.20 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
• PubChem CID: 153458243
• Molecular Formula: C72H47N5
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.38
• IUPAC Name: 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C#N)cc(-c2ccccc2-c2ccc(-c3ccc(C)cn3)cc2-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C72H47N5/c1-48-26-37-71(77-47-48)53-32-35-66(68(44-53)51-29-27-50(28-30-51)49-16-4-3-5-17-49)64-22-10-7-19-60(64)56-41-55(59-18-6-9-21-63(59)62-34-31-52(40-58(62)46-73)69-24-12-14-38-75-69)42-57(43-56)61-20-8-11-23-65(61)67-36-33-54(45-72(67)74-2)70-25-13-15-39-76-70/h3-45,47H,1H3
• InChIKey: XAQUVYUJAOIAMK-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile?

The IUPAC name of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile (CID 153458243) is 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile.

What is the SMILES notation for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile?

The canonical SMILES for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile is [C-]#[N+]c1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C#N)cc(-c2ccccc2-c2ccc(-c3ccc(C)cn3)cc2-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile?

The InChIKey is XAQUVYUJAOIAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N5/c1-48-26-37-71(77-47-48)53-32-35-66(68(44-53)51-29-27-50(28-30-51)49-16-4-3-5-17-49)64-22-10-7-19-60(64)56-41-55(59-18-6-9-21-63(59)62-34-31-52(40-58(62)46-73)69-24-12-14-38-75-69)42-57(43-56)61-20-8-11-23-65(61)67-36-33-54(45-72(67)74-2)70-25-13-15-39-76-70/h3-45,47H,1H3.

What are the key properties of 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile?

2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile has a molecular weight of 982.20 g/mol, XLogP of 18.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)-2-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-2-ylbenzonitrile is sourced from PubChem (CID 153458243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).