9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole

C41H25F6N3 — CID 157449678

IUPAC9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4c(C)cccc43)c(C(F)(F)F)c2-n2c3ccccc3c3c(C)cccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H25F6N3/c1-23-10-8-16-33-36(23)29-12-4-6-14-31(29)49(33)35-19-18-28(25-20-26(40(42,43)44)22-27(21-25)48-3)39(38(35)41(45,46)47)50-32-15-7-5-13-30(32)37-24(2)11-9-17-34(37)50/h4-22H,1-2H3
InChIKeyWGKUJIHZPITPFN-UHFFFAOYSA-N
MW673.66 g/mol
LogP12.75
Rot. Bonds3

About 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole

9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole (PubChem CID 157449678) has the molecular formula C41H25F6N3 and a molecular weight of 673.66 g/mol. Its IUPAC name is 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole.

Molecular Properties

Compound Name9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole
PubChem CID157449678
Molecular FormulaC41H25F6N3
Molecular Weight673.66 g/mol
Exact Mass673.20
IUPAC Name9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole
SMILES[C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4c(C)cccc43)c(C(F)(F)F)c2-n2c3ccccc3c3c(C)cccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C41H25F6N3/c1-23-10-8-16-33-36(23)29-12-4-6-14-31(29)49(33)35-19-18-28(25-20-26(40(42,43)44)22-27(21-25)48-3)39(38(35)41(45,46)47)50-32-15-7-5-13-30(32)37-24(2)11-9-17-34(37)50/h4-22H,1-2H3
InChIKeyWGKUJIHZPITPFN-UHFFFAOYSA-N
XLogP12.75
TPSA14.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-methylcarbazole
CID 158985330
9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-2-(1-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]-1-methylcarbazole
CID 158930105
12-[4-(3-isocyanophenyl)-3-(5-phenylindolo[3,2-c]carbazol-12-yl)-2-(trifluoromethyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 155646868
9-[4-isocyano-2-[2-(2-methylcarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]-2-methylcarbazole
CID 162110190
9-[2,3-di(carbazol-9-yl)-4-(3,5-diisocyanophenyl)phenyl]carbazole
CID 140793787
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-4-(3,5-difluorophenyl)-2-(trifluoromethyl)phenyl]carbazole
CID 142489616
9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 160809909
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[4-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole;9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[5-isocyano-2-(2-methylcarbazol-9-yl)phenyl]phenyl]-2-methylcarbazole
CID 158761736
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155654198
9-[4-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3-(4-methylphenyl)carbazole
CID 162096729
3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-3-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 153435105
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 142501933

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole?
The IUPAC name of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole (CID 157449678) is 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole.
What is the SMILES notation for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole?
The canonical SMILES for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole is [C-]#[N+]c1cc(-c2ccc(-n3c4ccccc4c4c(C)cccc43)c(C(F)(F)F)c2-n2c3ccccc3c3c(C)cccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole?
The InChIKey is WGKUJIHZPITPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N3/c1-23-10-8-16-33-36(23)29-12-4-6-14-31(29)49(33)35-19-18-28(25-20-26(40(42,43)44)22-27(21-25)48-3)39(38(35)41(45,46)47)50-32-15-7-5-13-30(32)37-24(2)11-9-17-34(37)50/h4-22H,1-2H3.
What are the key properties of 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole?
9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole has a molecular weight of 673.66 g/mol, XLogP of 12.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-isocyano-5-(trifluoromethyl)phenyl]-3-(4-methylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-methylcarbazole is sourced from PubChem (CID 157449678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).