4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile

C79H41F6N5O2 — CID 138651542

IUPAC4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C79H41F6N5O2/c80-78(81,82)63-20-7-15-54-56-17-9-23-68(75(56)91-73(54)63)88(48-31-25-44(42-86)26-32-48)50-35-38-66-58(39-50)59-40-51(89(49-33-27-45(43-87)28-34-49)69-24-10-18-57-55-16-8-21-64(79(83,84)85)74(55)92-76(57)69)41-65-72(59)90(66)67-22-6-5-19-60(67)77(65)61-36-29-46-11-1-3-13-52(46)70(61)71-53-14-4-2-12-47(53)30-37-62(71)77/h1-41H
InChIKeyFHMVCDSAJAVJMV-UHFFFAOYSA-N
MW1206.22 g/mol
LogP22.29
Rot. Bonds6

About 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile

4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile (PubChem CID 138651542) has the molecular formula C79H41F6N5O2 and a molecular weight of 1206.22 g/mol. Its IUPAC name is 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
PubChem CID138651542
Molecular FormulaC79H41F6N5O2
Molecular Weight1206.22 g/mol
Exact Mass1205.32
IUPAC Name4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C79H41F6N5O2/c80-78(81,82)63-20-7-15-54-56-17-9-23-68(75(56)91-73(54)63)88(48-31-25-44(42-86)26-32-48)50-35-38-66-58(39-50)59-40-51(89(49-33-27-45(43-87)28-34-49)69-24-10-18-57-55-16-8-21-64(79(83,84)85)74(55)92-76(57)69)41-65-72(59)90(66)67-22-6-5-19-60(67)77(65)61-36-29-46-11-1-3-13-52(46)70(61)71-53-14-4-2-12-47(53)30-37-62(71)77/h1-41H
InChIKeyFHMVCDSAJAVJMV-UHFFFAOYSA-N
XLogP22.29
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.22
LogP ≤ 522.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile (CID 138651542) is 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile is N#Cc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The InChIKey is FHMVCDSAJAVJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H41F6N5O2/c80-78(81,82)63-20-7-15-54-56-17-9-23-68(75(56)91-73(54)63)88(48-31-25-44(42-86)26-32-48)50-35-38-66-58(39-50)59-40-51(89(49-33-27-45(43-87)28-34-49)69-24-10-18-57-55-16-8-21-64(79(83,84)85)74(55)92-76(57)69)41-65-72(59)90(66)67-22-6-5-19-60(67)77(65)61-36-29-46-11-1-3-13-52(46)70(61)71-53-14-4-2-12-47(53)30-37-62(71)77/h1-41H.
What are the key properties of 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile has a molecular weight of 1206.22 g/mol, XLogP of 22.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-5-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile is sourced from PubChem (CID 138651542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).