2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole

C45H37N5O — CID 155635930

About 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 155635930) has the molecular formula C45H37N5O and a molecular weight of 663.83 g/mol. Its IUPAC name is 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 155635930
• Molecular Formula: C45H37N5O
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.30
• IUPAC Name: 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2nccn2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1
• InChI: InChI=1S/C45H37N5O/c1-29(2)39-25-32(31-13-7-6-8-14-31)26-40(30(3)4)44(39)49-22-21-48-45(49)33-23-34(46-5)27-36(24-33)51-35-18-19-38-37-15-9-10-16-41(37)50(42(38)28-35)43-17-11-12-20-47-43/h6-30H,1-4H3
• InChIKey: HEXBYSPZPIMQFB-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 49.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 155635930) is 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2nccn2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1.

What is the InChIKey of 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?

The InChIKey is HEXBYSPZPIMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N5O/c1-29(2)39-25-32(31-13-7-6-8-14-31)26-40(30(3)4)44(39)49-22-21-48-45(49)33-23-34(46-5)27-36(24-33)51-35-18-19-38-37-15-9-10-16-41(37)50(42(38)28-35)43-17-11-12-20-47-43/h6-30H,1-4H3.

What are the key properties of 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole?

2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 663.83 g/mol, XLogP of 12.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155635930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).