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

C57H29F6N3O2 — CID 138498984

IUPAC4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H29F6N3O2/c58-56(59,60)34-25-33(26-35(28-34)57(61,62)63)31-18-22-47(66-46-14-6-2-12-42(46)53-49(66)24-21-40-38-10-4-8-16-51(38)68-55(40)53)44(27-31)43-29-36(19-17-32(43)30-64)65-45-13-5-1-11-41(45)52-48(65)23-20-39-37-9-3-7-15-50(37)67-54(39)52/h1-29H
InChIKeyOLEROQPLNXMRTR-UHFFFAOYSA-N
MW901.87 g/mol
LogP16.92
Rot. Bonds4

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

4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 138498984) has the molecular formula C57H29F6N3O2 and a molecular weight of 901.87 g/mol. Its IUPAC name is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID138498984
Molecular FormulaC57H29F6N3O2
Molecular Weight901.87 g/mol
Exact Mass901.22
IUPAC Name4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H29F6N3O2/c58-56(59,60)34-25-33(26-35(28-34)57(61,62)63)31-18-22-47(66-46-14-6-2-12-42(46)53-49(66)24-21-40-38-10-4-8-16-51(38)68-55(40)53)44(27-31)43-29-36(19-17-32(43)30-64)65-45-13-5-1-11-41(45)52-48(65)23-20-39-37-9-3-7-15-50(37)67-54(39)52/h1-29H
InChIKeyOLEROQPLNXMRTR-UHFFFAOYSA-N
XLogP16.92
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.87
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499069
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(3-methylcarbazol-9-yl)phenyl]-4-(3-methylcarbazol-9-yl)benzonitrile
CID 138499437
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
CID 138498977
4-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-2-(4-cyanophenyl)benzonitrile
CID 139339613
4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[2-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498978
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
2-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-carbazol-9-ylphenyl]-5-phenylbenzonitrile
CID 139340001
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526210
5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 138554643
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;9-[3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole;3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[3-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazole
CID 158306091
2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 121328915
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432271

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 138498984) is 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is OLEROQPLNXMRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H29F6N3O2/c58-56(59,60)34-25-33(26-35(28-34)57(61,62)63)31-18-22-47(66-46-14-6-2-12-42(46)53-49(66)24-21-40-38-10-4-8-16-51(38)68-55(40)53)44(27-31)43-29-36(19-17-32(43)30-64)65-45-13-5-1-11-41(45)52-48(65)23-20-39-37-9-3-7-15-50(37)67-54(39)52/h1-29H.
What are the key properties of 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 901.87 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 138498984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).