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

C49H24F12N4 — CID 158569258

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

9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole (PubChem CID 158569258) has the molecular formula C49H24F12N4 and a molecular weight of 896.73 g/mol. Its IUPAC name is 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
• PubChem CID: 158569258
• Molecular Formula: C49H24F12N4
• Molecular Weight: 896.73 g/mol
• Exact Mass: 896.18
• IUPAC Name: 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
• SMILES: [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1ccc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)ccc2[N+]#[C-])c1
• InChI: InChI=1S/C49H24F12N4/c1-25-4-13-43-34(18-25)36-20-29(48(56,57)58)9-17-45(36)65(43)44-14-5-26(32-11-6-30(49(59,60)61)23-40(32)63-3)19-35(44)33-24-31(10-12-39(33)62-2)64-41-15-7-27(46(50,51)52)21-37(41)38-22-28(47(53,54)55)8-16-42(38)64/h4-24H,1H3
• InChIKey: NCQRXTHDFSLUSI-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 18.58 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.73
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole?

The IUPAC name of 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole (CID 158569258) is 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole.

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

The canonical SMILES for 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1ccc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c(-c2cc(-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)ccc2[N+]#[C-])c1.

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

The InChIKey is NCQRXTHDFSLUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H24F12N4/c1-25-4-13-43-34(18-25)36-20-29(48(56,57)58)9-17-45(36)65(43)44-14-5-26(32-11-6-30(49(59,60)61)23-40(32)63-3)19-35(44)33-24-31(10-12-39(33)62-2)64-41-15-7-27(46(50,51)52)21-37(41)38-22-28(47(53,54)55)8-16-42(38)64/h4-24H,1H3.

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

9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole has a molecular weight of 896.73 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole is sourced from PubChem (CID 158569258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).