3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

C51H25F3N4O2 — CID 137381736

IUPAC3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)38-15-9-10-29(27-56)45(38)46-41(57-39-16-5-1-11-30(39)34-20-22-36-32-13-3-7-18-43(32)59-49(36)47(34)57)24-28(26-55)25-42(46)58-40-17-6-2-12-31(40)35-21-23-37-33-14-4-8-19-44(33)60-50(37)48(35)58/h1-25H
InChIKeyIWNURJSQOJBIGV-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

About 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile

3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381736) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137381736
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)38-15-9-10-29(27-56)45(38)46-41(57-39-16-5-1-11-30(39)34-20-22-36-32-13-3-7-18-43(32)59-49(36)47(34)57)24-28(26-55)25-42(46)58-40-17-6-2-12-31(40)35-21-23-37-33-14-4-8-19-44(33)60-50(37)48(35)58/h1-25H
InChIKeyIWNURJSQOJBIGV-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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381736) is 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2c(C#N)cccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is IWNURJSQOJBIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)38-15-9-10-29(27-56)45(38)46-41(57-39-16-5-1-11-30(39)34-20-22-36-32-13-3-7-18-43(32)59-49(36)47(34)57)24-28(26-55)25-42(46)58-40-17-6-2-12-31(40)35-21-23-37-33-14-4-8-19-44(33)60-50(37)48(35)58/h1-25H.
What are the key properties of 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
3,5-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 3,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).