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

C55H32F3N11 — CID 160609754

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

9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole (PubChem CID 160609754) has the molecular formula C55H32F3N11 and a molecular weight of 903.93 g/mol. Its IUPAC name is 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole
• PubChem CID: 160609754
• Molecular Formula: C55H32F3N11
• Molecular Weight: 903.93 g/mol
• Exact Mass: 903.28
• IUPAC Name: 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1c(C)cccc1C(F)(F)F
• InChI: InChI=1S/C55H32F3N11/c1-32-8-3-9-42(55(56,57)58)50(32)41-30-48(68-44-14-10-33(51-60-18-4-19-61-51)26-37(44)38-27-34(11-15-45(38)68)52-62-20-5-21-63-52)49(31-43(41)59-2)69-46-16-12-35(53-64-22-6-23-65-53)28-39(46)40-29-36(13-17-47(40)69)54-66-24-7-25-67-54/h3-31H,1H3
• InChIKey: VXJGMLUDKWAKAA-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 117.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.93
LogP ≤ 5	13.25
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-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole?

The IUPAC name of 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole (CID 160609754) is 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole.

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

The canonical SMILES for 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole is [C-]#[N+]c1cc(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)c(-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1-c1c(C)cccc1C(F)(F)F.

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

The InChIKey is VXJGMLUDKWAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32F3N11/c1-32-8-3-9-42(55(56,57)58)50(32)41-30-48(68-44-14-10-33(51-60-18-4-19-61-51)26-37(44)38-27-34(11-15-45(38)68)52-62-20-5-21-63-52)49(31-43(41)59-2)69-46-16-12-35(53-64-22-6-23-65-53)28-39(46)40-29-36(13-17-47(40)69)54-66-24-7-25-67-54/h3-31H,1H3.

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

9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole has a molecular weight of 903.93 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-3,6-di(pyrimidin-2-yl)carbazole is sourced from PubChem (CID 160609754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).