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

C61H35F9N4 — CID 158766209

IUPAC9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)ccc2[N+]#[C-])c1
InChIInChI=1S/C61H35F9N4/c1-34-23-39(27-42(25-34)60(65,66)67)36-13-20-56-49(29-36)46-9-5-7-11-54(46)73(56)44-17-19-52(71-3)48(33-44)51-31-38(45-18-16-41(59(62,63)64)32-53(45)72-4)15-22-58(51)74-55-12-8-6-10-47(55)50-30-37(14-21-57(50)74)40-24-35(2)26-43(28-40)61(68,69)70/h5-33H,1-2H3
InChIKeyDEHFYPGTILJANI-UHFFFAOYSA-N
MW994.96 g/mol
LogP19.32
Rot. Bonds6

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

9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (PubChem CID 158766209) has the molecular formula C61H35F9N4 and a molecular weight of 994.96 g/mol. Its IUPAC name is 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
PubChem CID158766209
Molecular FormulaC61H35F9N4
Molecular Weight994.96 g/mol
Exact Mass994.27
IUPAC Name9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)ccc2[N+]#[C-])c1
InChIInChI=1S/C61H35F9N4/c1-34-23-39(27-42(25-34)60(65,66)67)36-13-20-56-49(29-36)46-9-5-7-11-54(46)73(56)44-17-19-52(71-3)48(33-44)51-31-38(45-18-16-41(59(62,63)64)32-53(45)72-4)15-22-58(51)74-55-12-8-6-10-47(55)50-30-37(14-21-57(50)74)40-24-35(2)26-43(28-40)61(68,69)70/h5-33H,1-2H3
InChIKeyDEHFYPGTILJANI-UHFFFAOYSA-N
XLogP19.32
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.96
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole with MolForge

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Related Compounds

9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 158217154
3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 162103210
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
3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 161021692
9-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 159067303
3-(2,4-dimethylphenyl)-9-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]carbazole;9-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]-3-(2-isocyanophenyl)carbazole;9-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 161401352
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158331126
5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 159237825
9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
CID 162096729
9-[3-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(3-carbazol-9-ylcarbazol-9-yl)-6-isocyanophenyl]phenyl]-3-carbazol-9-ylcarbazole;3-[2,4-bis(trifluoromethyl)phenyl]-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(3,5-dimethylphenyl)phenyl]-3-isocyanophenyl]carbazole
CID 162186620
4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 160921186
2-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyanophenyl]-4-[3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159848042

Frequently Asked Questions

What is the IUPAC name of 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (CID 158766209) is 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1ccc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)c(-c2cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C(F)(F)F)c5)ccc43)ccc2[N+]#[C-])c1.
What is the InChIKey of 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?
The InChIKey is DEHFYPGTILJANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35F9N4/c1-34-23-39(27-42(25-34)60(65,66)67)36-13-20-56-49(29-36)46-9-5-7-11-54(46)73(56)44-17-19-52(71-3)48(33-44)51-31-38(45-18-16-41(59(62,63)64)32-53(45)72-4)15-22-58(51)74-55-12-8-6-10-47(55)50-30-37(14-21-57(50)74)40-24-35(2)26-43(28-40)61(68,69)70/h5-33H,1-2H3.
What are the key properties of 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?
9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole has a molecular weight of 994.96 g/mol, XLogP of 19.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 158766209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).