4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile

C77H41F2N5O2 — CID 137416806

About 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile

4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile (PubChem CID 137416806) has the molecular formula C77H41F2N5O2 and a molecular weight of 1106.20 g/mol. Its IUPAC name is 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile
• PubChem CID: 137416806
• Molecular Formula: C77H41F2N5O2
• Molecular Weight: 1106.20 g/mol
• Exact Mass: 1105.32
• IUPAC Name: 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile
• SMILES: N#Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(F)cccc23)cc1
• InChI: InChI=1S/C77H41F2N5O2/c78-62-26-10-20-54-56-22-12-30-66(75(56)85-73(54)62)82(46-36-32-44(42-80)33-37-46)68-40-60-70(51-17-3-1-14-48(51)68)71-52-18-4-2-15-49(52)69(83(47-38-34-45(43-81)35-39-47)67-31-13-23-57-55-21-11-27-63(79)74(55)86-76(57)67)41-61(71)77(60)58-24-6-8-29-65(58)84-64-28-7-5-16-50(64)53-19-9-25-59(77)72(53)84/h1-41H
• InChIKey: FHNIJMCKLYQKKP-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.20
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile?

The IUPAC name of 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile (CID 137416806) is 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile.

What is the SMILES notation for 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile?

The canonical SMILES for 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile is N#Cc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4cccc5c4oc4c(F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(F)cccc23)cc1.

What is the InChIKey of 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile?

The InChIKey is FHNIJMCKLYQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H41F2N5O2/c78-62-26-10-20-54-56-22-12-30-66(75(56)85-73(54)62)82(46-36-32-44(42-80)33-37-46)68-40-60-70(51-17-3-1-14-48(51)68)71-52-18-4-2-15-49(52)69(83(47-38-34-45(43-81)35-39-47)67-31-13-23-57-55-21-11-27-63(79)74(55)86-76(57)67)41-61(71)77(60)58-24-6-8-29-65(58)84-64-28-7-5-16-50(64)53-19-9-25-59(77)72(53)84/h1-41H.

What are the key properties of 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile?

4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile 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 4-[[15'-(4-cyano-N-(6-fluorodibenzofuran-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-fluorodibenzofuran-4-yl)amino]benzonitrile is sourced from PubChem (CID 137416806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).