3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole

C44H24F3N3O — CID 123467725

IUPAC3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C44H24F3N3O/c1-48-29-15-20-41-37(24-29)33-10-3-5-12-39(33)49(41)30-8-6-7-26(21-30)27-13-19-40-36(22-27)32-9-2-4-11-38(32)50(40)31-16-18-35-34-17-14-28(44(45,46)47)23-42(34)51-43(35)25-31/h2-25H
InChIKeyPMMVPWPOCOSODR-UHFFFAOYSA-N
MW667.69 g/mol
LogP13.02
Rot. Bonds3

About 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole

3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole (PubChem CID 123467725) has the molecular formula C44H24F3N3O and a molecular weight of 667.69 g/mol. Its IUPAC name is 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole
PubChem CID123467725
Molecular FormulaC44H24F3N3O
Molecular Weight667.69 g/mol
Exact Mass667.19
IUPAC Name3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C44H24F3N3O/c1-48-29-15-20-41-37(24-29)33-10-3-5-12-39(33)49(41)30-8-6-7-26(21-30)27-13-19-40-36(22-27)32-9-2-4-11-38(32)50(40)31-16-18-35-34-17-14-28(44(45,46)47)23-42(34)51-43(35)25-31/h2-25H
InChIKeyPMMVPWPOCOSODR-UHFFFAOYSA-N
XLogP13.02
TPSA27.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,8-Di(9H-carbazol-9-yl)dibenzo[b,d]furan
CID 59348257
11-Phenylbenzofuro[3,2-b]carbazole
CID 102324620
Biphenyl-4-yl-(3'-carbazol-9-yl-biphenyl-4-yl)-(4-dibenzofuran-4-yl-phenyl)-amine
CID 118952247
3-(9'h-[9,3':6',9''-Tercarbazol]-9'-yl)-9h-xanthen-9-one
CID 121337025
3-(9h-[3,9'-Bicarbazol]-9-yl)-9h-xanthen-9-one
CID 145926185
2-N,9-dimethyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
CID 23593276
9-(8-Fluorodibenzofuran-2-yl)-3-[9-(8-fluorodibenzofuran-2-yl)carbazol-3-yl]carbazole
CID 58511053
[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
CID 58568917
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-N-(4-fluorophenyl)aniline
CID 66585165
4-([1]benzofuro[3,2-c]carbazol-5-yl)-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585175
N-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-4-carbazol-9-yl-N-(4-fluorophenyl)aniline
CID 66585365
5-[4-[3-[2-fluoro-4-(N-phenylanilino)phenyl]carbazol-9-yl]phenyl]-N,N-diphenylfuran-2-amine
CID 68104218

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole?
The IUPAC name of 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole (CID 123467725) is 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole.
What is the SMILES notation for 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole?
The canonical SMILES for 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3c(c2)oc2cc(C(F)(F)F)ccc23)c1.
What is the InChIKey of 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole?
The InChIKey is PMMVPWPOCOSODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N3O/c1-48-29-15-20-41-37(24-29)33-10-3-5-12-39(33)49(41)30-8-6-7-26(21-30)27-13-19-40-36(22-27)32-9-2-4-11-38(32)50(40)31-16-18-35-34-17-14-28(44(45,46)47)23-42(34)51-43(35)25-31/h2-25H.
What are the key properties of 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole?
3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole has a molecular weight of 667.69 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-9-[3-[9-[7-(trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole is sourced from PubChem (CID 123467725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).