2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

C50H26F3N3O2 — CID 137386826

IUPAC2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)36-26-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)28(27-54)25-41(36)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H
InChIKeyYPRMZOOPEWCQLK-UHFFFAOYSA-N
MW757.77 g/mol
LogP14.24
Rot. Bonds3

About 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile

2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386826) has the molecular formula C50H26F3N3O2 and a molecular weight of 757.77 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386826
Molecular FormulaC50H26F3N3O2
Molecular Weight757.77 g/mol
Exact Mass757.20
IUPAC Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)36-26-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)28(27-54)25-41(36)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H
InChIKeyYPRMZOOPEWCQLK-UHFFFAOYSA-N
XLogP14.24
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,8-Di(9H-carbazol-9-yl)dibenzo[b,d]furan
CID 59348257
9-(8-Fluorodibenzofuran-2-yl)-3-[9-(8-fluorodibenzofuran-2-yl)carbazol-3-yl]carbazole
CID 58511053
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
3-[9-Dibenzofuran-2-yl-6-(6-fluoro-9-phenylcarbazol-3-yl)carbazol-3-yl]-6-fluoro-9-phenylcarbazole
CID 68112373
N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 68230409
9-[3-[9-[7-(Trifluoromethyl)dibenzofuran-3-yl]carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 71278345
3,6-Di(carbazol-9-yl)-9-(8-fluorodibenzofuran-2-yl)carbazole
CID 89505208
2-(1-Adamantyl)-5-[8-[7-[2-(1-adamantyl)-9-methylbenzo[b]carbazol-5-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]-9-(trifluoromethyl)benzo[b]carbazole
CID 89965883
N-[4-(4-fluorophenyl)phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-3-amine
CID 90194011
N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
CID 90194056
N-[4-(4-fluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-3-amine
CID 90194063

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile (CID 137386826) is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is YPRMZOOPEWCQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F3N3O2/c51-50(52,53)37-16-6-1-11-29(37)36-26-40(55-38-17-7-2-12-30(38)32-21-23-44-46(48(32)55)34-14-4-9-19-42(34)57-44)28(27-54)25-41(36)56-39-18-8-3-13-31(39)33-22-24-45-47(49(33)56)35-15-5-10-20-43(35)58-45/h1-26H.
What are the key properties of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 757.77 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).