2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C51H25F3N4O2 — CID 137381360

IUPAC2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)39-15-9-10-28(26-55)46(39)29-24-42(57-40-16-5-1-11-30(40)34-20-22-36-32-13-3-7-18-44(32)59-49(36)47(34)57)38(27-56)43(25-29)58-41-17-6-2-12-31(41)35-21-23-37-33-14-4-8-19-45(33)60-50(37)48(35)58/h1-25H
InChIKeyCHKVRXQSBSNQMO-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

About 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381360) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137381360
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)39-15-9-10-28(26-55)46(39)29-24-42(57-40-16-5-1-11-30(40)34-20-22-36-32-13-3-7-18-44(32)59-49(36)47(34)57)38(27-56)43(25-29)58-41-17-6-2-12-31(41)35-21-23-37-33-14-4-8-19-45(33)60-50(37)48(35)58/h1-25H
InChIKeyCHKVRXQSBSNQMO-UHFFFAOYSA-N
XLogP14.11
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(9-Fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(6-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 129291269
14-[5-(9-Oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3-(trifluoromethyl)-2,4-bis[3-(trifluoromethyl)phenyl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163647614
9-Phenyl-2-[2-(9-phenylcarbazol-2-yl)dibenzofuran-4-yl]carbazole
CID 129127331
5-[4-([1]Benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290870
2-(2-Carbazol-9-ylphenyl)-6-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 129291042
2-(9-Oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-5-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129291150
24-[4-(4-Phenylquinolin-2-yl)phenyl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129292576
2-([1]Benzofuro[3,2-a]carbazol-12-yl)-6-(2-carbazol-9-yl-3-cyanophenyl)benzene-1,4-dicarbonitrile
CID 129299848
2-([1]Benzofuro[3,2-b]carbazol-11-yl)-3-[3-cyano-4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300038
2-(3-Carbazol-9-ylphenyl)-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 129300130
3-([1]Benzofuro[3,2-b]carbazol-11-yl)-6-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]benzene-1,2-dicarbonitrile
CID 129300358
3-([1]Benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile
CID 129300376

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381360) is 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(C(F)(F)F)c1-c1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is CHKVRXQSBSNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)39-15-9-10-28(26-55)46(39)29-24-42(57-40-16-5-1-11-30(40)34-20-22-36-32-13-3-7-18-44(32)59-49(36)47(34)57)38(27-56)43(25-29)58-41-17-6-2-12-31(41)35-21-23-37-33-14-4-8-19-45(33)60-50(37)48(35)58/h1-25H.
What are the key properties of 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 782.78 g/mol, XLogP of 14.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).