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

C51H25F3N4O2 — CID 153303224

IUPAC2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)38-23-28(26-55)17-18-30(38)29-24-43(57-39-13-5-1-11-35(39)47-41(57)21-19-33-31-9-3-7-15-45(31)59-49(33)47)37(27-56)44(25-29)58-40-14-6-2-12-36(40)48-42(58)22-20-34-32-10-4-8-16-46(32)60-50(34)48/h1-25H
InChIKeyUSJUTJJSLLCRCV-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

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

2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 153303224) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID153303224
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)38-23-28(26-55)17-18-30(38)29-24-43(57-39-13-5-1-11-35(39)47-41(57)21-19-33-31-9-3-7-15-45(31)59-49(33)47)37(27-56)44(25-29)58-40-14-6-2-12-36(40)48-42(58)22-20-34-32-10-4-8-16-46(32)60-50(34)48/h1-25H
InChIKeyUSJUTJJSLLCRCV-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 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile (CID 153303224) is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c(C#N)c(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is USJUTJJSLLCRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)38-23-28(26-55)17-18-30(38)29-24-43(57-39-13-5-1-11-35(39)47-41(57)21-19-33-31-9-3-7-15-45(31)59-49(33)47)37(27-56)44(25-29)58-40-14-6-2-12-36(40)48-42(58)22-20-34-32-10-4-8-16-46(32)60-50(34)48/h1-25H.
What are the key properties of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(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[3,2-c]carbazol-5-yl)-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 153303224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).