5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

C57H32F3N3O2 — CID 159237886

IUPAC5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H32F3N3O2/c1-32-12-11-17-43(57(58,59)60)52(32)33-22-27-47(63-46-19-8-4-16-40(46)54-49(63)29-25-38-36-14-6-10-21-51(36)65-56(38)54)42(30-33)41-31-34(23-26-44(41)61-2)62-45-18-7-3-15-39(45)53-48(62)28-24-37-35-13-5-9-20-50(35)64-55(37)53/h3-31H,1H3
InChIKeyFRBKDUBLQIAJJP-UHFFFAOYSA-N
MW847.90 g/mol
LogP16.89
Rot. Bonds4

About 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 159237886) has the molecular formula C57H32F3N3O2 and a molecular weight of 847.90 g/mol. Its IUPAC name is 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID159237886
Molecular FormulaC57H32F3N3O2
Molecular Weight847.90 g/mol
Exact Mass847.24
IUPAC Name5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H32F3N3O2/c1-32-12-11-17-43(57(58,59)60)52(32)33-22-27-47(63-46-19-8-4-16-40(46)54-49(63)29-25-38-36-14-6-10-21-51(36)65-56(38)54)42(30-33)41-31-34(23-26-44(41)61-2)62-45-18-7-3-15-39(45)53-48(62)28-24-37-35-13-5-9-20-50(35)64-55(37)53/h3-31H,1H3
InChIKeyFRBKDUBLQIAJJP-UHFFFAOYSA-N
XLogP16.89
TPSA40.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
15-(5,9-Dioxa-13b-boranaphtho[3,2,1-de]anthracen-7-yl)-10-phenyl-10,15-dihydrobenzofuro[3,2-a]indolo[3,2-c]carbazole
CID 170532748
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzofuran-2-yl)-7-N-phenylcarbazole-2,7-diamine
CID 23593191
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
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 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 159237886) is 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2c(C)cccc2C(F)(F)F)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is FRBKDUBLQIAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32F3N3O2/c1-32-12-11-17-43(57(58,59)60)52(32)33-22-27-47(63-46-19-8-4-16-40(46)54-49(63)29-25-38-36-14-6-10-21-51(36)65-56(38)54)42(30-33)41-31-34(23-26-44(41)61-2)62-45-18-7-3-15-39(45)53-48(62)28-24-37-35-13-5-9-20-50(35)64-55(37)53/h3-31H,1H3.
What are the key properties of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 847.90 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 159237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).