3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile

C55H28F3N7 — CID 161451516

About 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile

3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile (PubChem CID 161451516) has the molecular formula C55H28F3N7 and a molecular weight of 843.87 g/mol. Its IUPAC name is 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
• PubChem CID: 161451516
• Molecular Formula: C55H28F3N7
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C)cccc5C(F)(F)F)c([N+]#[C-])cc4-n4c5ccccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1
• InChI: InChI=1S/C55H28F3N7/c1-32-11-10-14-46(55(56,57)58)54(32)45-29-52(64-48-15-8-6-12-41(48)43-19-17-34(26-50(43)64)36-21-33(31-59)22-38(23-36)60-2)53(30-47(45)63-5)65-49-16-9-7-13-42(49)44-20-18-35(27-51(44)65)37-24-39(61-3)28-40(25-37)62-4/h6-30H,1H3
• InChIKey: MQKAETRADYTFMK-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 51.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile (CID 161451516) is 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccccc4n(-c4cc(-c5c(C)cccc5C(F)(F)F)c([N+]#[C-])cc4-n4c5ccccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1.

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

The InChIKey is MQKAETRADYTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H28F3N7/c1-32-11-10-14-46(55(56,57)58)54(32)45-29-52(64-48-15-8-6-12-41(48)43-19-17-34(26-50(43)64)36-21-33(31-59)22-38(23-36)60-2)53(30-47(45)63-5)65-49-16-9-7-13-42(49)44-20-18-35(27-51(44)65)37-24-39(61-3)28-40(25-37)62-4/h6-30H,1H3.

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

3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile has a molecular weight of 843.87 g/mol, XLogP of 16.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 161451516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).