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

C51H25F3N4O2 — CID 137381787

IUPAC4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C#N)cccc1C(F)(F)F
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-41(58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45)40(24-29(36)27-56)57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44/h1-25H
InChIKeyISCKZBAEBDIXLY-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

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

4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137381787) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137381787
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C#N)cccc1C(F)(F)F
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-41(58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45)40(24-29(36)27-56)57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44/h1-25H
InChIKeyISCKZBAEBDIXLY-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 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile (CID 137381787) is 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1-c1c(C#N)cccc1C(F)(F)F.
What is the InChIKey of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is ISCKZBAEBDIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-41(58-39-17-6-2-12-31(39)33-21-23-45-48(50(33)58)35-14-4-8-19-43(35)60-45)40(24-29(36)27-56)57-38-16-5-1-11-30(38)32-20-22-44-47(49(32)57)34-13-3-7-18-42(34)59-44/h1-25H.
What are the key properties of 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[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 4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137381787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).