9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole

C54H33N11 — CID 160804288

About 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole

9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole (PubChem CID 160804288) has the molecular formula C54H33N11 and a molecular weight of 835.94 g/mol. Its IUPAC name is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
• PubChem CID: 160804288
• Molecular Formula: C54H33N11
• Molecular Weight: 835.94 g/mol
• Exact Mass: 835.29
• IUPAC Name: 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2ccccc2C)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21
• InChI: InChI=1S/C54H33N11/c1-33-9-3-4-10-38(33)43-31-50(65-47-17-13-36(53-60-23-7-24-61-53)29-41(47)42-30-37(14-18-48(42)65)54-62-25-8-26-63-54)44(55-2)32-49(43)64-45-15-11-34(51-56-19-5-20-57-51)27-39(45)40-28-35(12-16-46(40)64)52-58-21-6-22-59-52/h3-32H,1H3
• InChIKey: PUIAGJLRQBDRMS-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 117.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.94
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?

The IUPAC name of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole (CID 160804288) is 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole.

What is the SMILES notation for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?

The canonical SMILES for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole is [C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-c2ccccc2C)cc1-n1c2ccc(-c3ncccn3)cc2c2cc(-c3ncccn3)ccc21.

What is the InChIKey of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?

The InChIKey is PUIAGJLRQBDRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N11/c1-33-9-3-4-10-38(33)43-31-50(65-47-17-13-36(53-60-23-7-24-61-53)29-41(47)42-30-37(14-18-48(42)65)54-62-25-8-26-63-54)44(55-2)32-49(43)64-45-15-11-34(51-56-19-5-20-57-51)27-39(45)40-28-35(12-16-46(40)64)52-58-21-6-22-59-52/h3-32H,1H3.

What are the key properties of 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole?

9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole has a molecular weight of 835.94 g/mol, XLogP of 12.24, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-isocyano-5-(2-methylphenyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole is sourced from PubChem (CID 160804288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).