6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile

C77H41F2N5O2 — CID 138651827

IUPAC6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C#N)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
InChIInChI=1S/C77H41F2N5O2/c78-46-32-36-48(37-33-46)82(66-30-12-24-58-56-22-9-14-44(42-80)73(56)85-75(58)66)68-40-62-70(53-19-3-1-16-50(53)68)71-54-20-4-2-17-51(54)69(83(49-38-34-47(79)35-39-49)67-31-13-25-59-57-23-10-15-45(43-81)74(57)86-76(59)67)41-63(71)77(62)60-26-6-8-29-65(60)84-64-28-7-5-18-52(64)55-21-11-27-61(77)72(55)84/h1-41H
InChIKeyZSJPUNSJYNFMKY-UHFFFAOYSA-N
MW1106.20 g/mol
LogP20.53
Rot. Bonds6

About 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile

6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile (PubChem CID 138651827) has the molecular formula C77H41F2N5O2 and a molecular weight of 1106.20 g/mol. Its IUPAC name is 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile
PubChem CID138651827
Molecular FormulaC77H41F2N5O2
Molecular Weight1106.20 g/mol
Exact Mass1105.32
IUPAC Name6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C#N)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
InChIInChI=1S/C77H41F2N5O2/c78-46-32-36-48(37-33-46)82(66-30-12-24-58-56-22-9-14-44(42-80)73(56)85-75(58)66)68-40-62-70(53-19-3-1-16-50(53)68)71-54-20-4-2-17-51(54)69(83(49-38-34-47(79)35-39-49)67-31-13-25-59-57-23-10-15-45(43-81)74(57)86-76(59)67)41-63(71)77(62)60-26-6-8-29-65(60)84-64-28-7-5-18-52(64)55-21-11-27-61(77)72(55)84/h1-41H
InChIKeyZSJPUNSJYNFMKY-UHFFFAOYSA-N
XLogP20.53
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.20
LogP ≤ 520.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile?
The IUPAC name of 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile (CID 138651827) is 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(F)cc5)c5cccc6c5oc5c(C#N)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12.
What is the InChIKey of 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile?
The InChIKey is ZSJPUNSJYNFMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H41F2N5O2/c78-46-32-36-48(37-33-46)82(66-30-12-24-58-56-22-9-14-44(42-80)73(56)85-75(58)66)68-40-62-70(53-19-3-1-16-50(53)68)71-54-20-4-2-17-51(54)69(83(49-38-34-47(79)35-39-49)67-31-13-25-59-57-23-10-15-45(43-81)74(57)86-76(59)67)41-63(71)77(62)60-26-6-8-29-65(60)84-64-28-7-5-18-52(64)55-21-11-27-61(77)72(55)84/h1-41H.
What are the key properties of 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile?
6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile has a molecular weight of 1106.20 g/mol, XLogP of 20.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-[15'-(N-(6-cyanodibenzofuran-4-yl)-4-fluoroanilino)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]-4-fluoroanilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 138651827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).