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

C77H43N5O2 — CID 137416901

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

6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile (PubChem CID 137416901) has the molecular formula C77H43N5O2 and a molecular weight of 1070.22 g/mol. Its IUPAC name is 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile
• PubChem CID: 137416901
• Molecular Formula: C77H43N5O2
• Molecular Weight: 1070.22 g/mol
• Exact Mass: 1069.34
• IUPAC Name: 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile
• SMILES: N#Cc1cccc2c1oc1c(N(c3ccccc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccccc5)c5cccc6c5oc5c(C#N)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
• InChI: InChI=1S/C77H43N5O2/c78-44-46-20-15-32-56-58-34-18-40-66(75(58)83-73(46)56)80(48-22-3-1-4-23-48)68-42-62-70(53-29-9-7-26-50(53)68)71-54-30-10-8-27-51(54)69(81(49-24-5-2-6-25-49)67-41-19-35-59-57-33-16-21-47(45-79)74(57)84-76(59)67)43-63(71)77(62)60-36-12-14-39-65(60)82-64-38-13-11-28-52(64)55-31-17-37-61(77)72(55)82/h1-43H
• InChIKey: RFFXHDJZMXISDN-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.22
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?

The IUPAC name of 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile (CID 137416901) is 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile.

What is the SMILES notation for 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?

The canonical SMILES for 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1c(N(c3ccccc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccccc5)c5cccc6c5oc5c(C#N)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12.

What is the InChIKey of 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?

The InChIKey is RFFXHDJZMXISDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H43N5O2/c78-44-46-20-15-32-56-58-34-18-40-66(75(58)83-73(46)56)80(48-22-3-1-4-23-48)68-42-62-70(53-29-9-7-26-50(53)68)71-54-30-10-8-27-51(54)69(81(49-24-5-2-6-25-49)67-41-19-35-59-57-33-16-21-47(45-79)74(57)84-76(59)67)43-63(71)77(62)60-36-12-14-39-65(60)82-64-38-13-11-28-52(64)55-31-17-37-61(77)72(55)82/h1-43H.

What are the key properties of 6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?

6-(N-[15'-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile has a molecular weight of 1070.22 g/mol, XLogP of 20.25, 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)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]anilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 137416901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).