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

C51H25F3N4O2 — CID 137386912

IUPAC2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-41(57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45)30(27-56)24-42(38)58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46/h1-25H
InChIKeyUKTWVOYSIDEJAH-UHFFFAOYSA-N
MW782.78 g/mol
LogP14.11
Rot. Bonds3

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

2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137386912) has the molecular formula C51H25F3N4O2 and a molecular weight of 782.78 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID137386912
Molecular FormulaC51H25F3N4O2
Molecular Weight782.78 g/mol
Exact Mass782.19
IUPAC Name2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-41(57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45)30(27-56)24-42(38)58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46/h1-25H
InChIKeyUKTWVOYSIDEJAH-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 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile (CID 137386912) is 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)c(C#N)cc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is UKTWVOYSIDEJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H25F3N4O2/c52-51(53,54)31-22-28(26-55)21-29(23-31)38-25-41(57-39-13-5-1-9-32(39)34-17-19-45-47(49(34)57)36-11-3-7-15-43(36)59-45)30(27-56)24-42(38)58-40-14-6-2-10-33(40)35-18-20-46-48(50(35)58)37-12-4-8-16-44(37)60-46/h1-25H.
What are the key properties of 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(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 2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137386912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).