2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

C51H27F3N4O2 — CID 137382181

IUPAC2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(-n2c3c(c4ccccc42)CCc2oc4ccccc4c2-3)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C51H27F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(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)29(27-56)24-41(36)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/h1-20,22,24-25H,21,23H2
InChIKeyWQFKOQJPCQRZNN-UHFFFAOYSA-N
MW784.80 g/mol
LogP13.57
Rot. Bonds3

About 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile

2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (PubChem CID 137382181) has the molecular formula C51H27F3N4O2 and a molecular weight of 784.80 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
PubChem CID137382181
Molecular FormulaC51H27F3N4O2
Molecular Weight784.80 g/mol
Exact Mass784.21
IUPAC Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
SMILESN#Cc1cc(-n2c3c(c4ccccc42)CCc2oc4ccccc4c2-3)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C51H27F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(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)29(27-56)24-41(36)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/h1-20,22,24-25H,21,23H2
InChIKeyWQFKOQJPCQRZNN-UHFFFAOYSA-N
XLogP13.57
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indole_3yl_alk_B(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile (CID 137382181) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is N#Cc1cc(-n2c3c(c4ccccc42)CCc2oc4ccccc4c2-3)c(-c2c(C#N)cccc2C(F)(F)F)cc1-n1c2ccccc2c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
The InChIKey is WQFKOQJPCQRZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27F3N4O2/c52-51(53,54)37-15-9-10-28(26-55)46(37)36-25-40(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)29(27-56)24-41(36)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/h1-20,22,24-25H,21,23H2.
What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile?
2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile has a molecular weight of 784.80 g/mol, XLogP of 13.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]-5-(6,7-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 137382181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).