4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile

C79H41F6N5O2 — CID 137416178

IUPAC4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C79H41F6N5O2/c80-78(81,82)60-26-10-20-54-56-22-12-30-66(75(56)91-73(54)60)88(46-36-32-44(42-86)33-37-46)68-40-62-70(51-17-3-1-14-48(51)68)71-52-18-4-2-15-49(52)69(41-63(71)77(62)58-24-6-8-29-65(58)90-64-28-7-5-16-50(64)53-19-9-25-59(77)72(53)90)89(47-38-34-45(43-87)35-39-47)67-31-13-23-57-55-21-11-27-61(79(83,84)85)74(55)92-76(57)67/h1-41H
InChIKeyITOIEKIKCKNONO-UHFFFAOYSA-N
MW1206.22 g/mol
LogP22.29
Rot. Bonds6

About 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile

4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile (PubChem CID 137416178) has the molecular formula C79H41F6N5O2 and a molecular weight of 1206.22 g/mol. Its IUPAC name is 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
PubChem CID137416178
Molecular FormulaC79H41F6N5O2
Molecular Weight1206.22 g/mol
Exact Mass1205.32
IUPAC Name4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C79H41F6N5O2/c80-78(81,82)60-26-10-20-54-56-22-12-30-66(75(56)91-73(54)60)88(46-36-32-44(42-86)33-37-46)68-40-62-70(51-17-3-1-14-48(51)68)71-52-18-4-2-15-49(52)69(41-63(71)77(62)58-24-6-8-29-65(58)90-64-28-7-5-16-50(64)53-19-9-25-59(77)72(53)90)89(47-38-34-45(43-87)35-39-47)67-31-13-23-57-55-21-11-27-61(79(83,84)85)74(55)92-76(57)67/h1-41H
InChIKeyITOIEKIKCKNONO-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-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile (CID 137416178) is 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile is N#Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
The InChIKey is ITOIEKIKCKNONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H41F6N5O2/c80-78(81,82)60-26-10-20-54-56-22-12-30-66(75(56)91-73(54)60)88(46-36-32-44(42-86)33-37-46)68-40-62-70(51-17-3-1-14-48(51)68)71-52-18-4-2-15-49(52)69(41-63(71)77(62)58-24-6-8-29-65(58)90-64-28-7-5-16-50(64)53-19-9-25-59(77)72(53)90)89(47-38-34-45(43-87)35-39-47)67-31-13-23-57-55-21-11-27-61(79(83,84)85)74(55)92-76(57)67/h1-41H.
What are the key properties of 4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile?
4-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-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-[[15'-(4-cyano-N-[6-(trifluoromethyl)dibenzofuran-4-yl]anilino)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(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]-9'-yl]-[6-(trifluoromethyl)dibenzofuran-4-yl]amino]benzonitrile is sourced from PubChem (CID 137416178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).