6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile

C77H43N5O2 — CID 138651572

IUPAC6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5cccc6c5oc5c(C#N)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12
InChIInChI=1S/C77H43N5O2/c78-44-48-19-13-27-56-58-29-15-33-68(75(58)83-73(48)56)80(50-21-3-1-4-22-50)52-37-40-66-60(41-52)61-42-53(81(51-23-5-2-6-24-51)69-34-16-30-59-57-28-14-20-49(45-79)74(57)84-76(59)69)43-65-72(61)82(66)67-32-12-11-31-62(67)77(65)63-38-35-46-17-7-9-25-54(46)70(63)71-55-26-10-8-18-47(55)36-39-64(71)77/h1-43H
InChIKeyPRXRPMKPHIWCAW-UHFFFAOYSA-N
MW1070.22 g/mol
LogP20.25
Rot. Bonds6

About 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile

6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile (PubChem CID 138651572) has the molecular formula C77H43N5O2 and a molecular weight of 1070.22 g/mol. Its IUPAC name is 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile
PubChem CID138651572
Molecular FormulaC77H43N5O2
Molecular Weight1070.22 g/mol
Exact Mass1069.34
IUPAC Name6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile
SMILESN#Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5cccc6c5oc5c(C#N)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12
InChIInChI=1S/C77H43N5O2/c78-44-48-19-13-27-56-58-29-15-33-68(75(58)83-73(48)56)80(50-21-3-1-4-22-50)52-37-40-66-60(41-52)61-42-53(81(51-23-5-2-6-24-51)69-34-16-30-59-57-28-14-20-49(45-79)74(57)84-76(59)69)43-65-72(61)82(66)67-32-12-11-31-62(67)77(65)63-38-35-46-17-7-9-25-54(46)70(63)71-55-26-10-8-18-47(55)36-39-64(71)77/h1-43H
InChIKeyPRXRPMKPHIWCAW-UHFFFAOYSA-N
XLogP20.25
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.22
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile with MolForge

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Related Compounds

5-N,10-N-bis(6-fluorodibenzofuran-4-yl)-5-N,10-N-diphenylspiro[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]-5,10-diamine
CID 138651567
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
5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-bis(4-methylphenyl)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]-5,10-diamine;5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-diphenylspiro[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]-5,10-diamine;N-(4-tert-butylphenyl)-N-(6-methyldibenzofuran-4-yl)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'-amine;N-(6-methyldibenzofuran-4-yl)-N-[4-(trifluoromethyl)phenyl]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'-amine
CID 164966335
6-(2,4-dimethyl-N-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'-ylanilino)dibenzofuran-4-carbonitrile
CID 138651531
6-(4-ethyl-N-(10-phenylspiro[acridine-9,12'-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 137417044
5-N,10-N-bis(4-tert-butylphenyl)-5-N,10-N-bis(6-cyclohexyldibenzofuran-4-yl)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]-5,10-diamine;5-N,10-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N,10-N-bis(4-ethylphenyl)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]-5,10-diamine;5-N,10-N-bis(6-cyclohexyldibenzofuran-4-yl)-5-N,10-N-bis(4-methylphenyl)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]-5,10-diamine;5-N,10-N-bis(6-isocyanodibenzofuran-4-yl)-5-N,10-N-diphenylspiro[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]-5,10-diamine
CID 161371111
5-N,10-N-bis(4-fluorophenyl)-5-N,10-N-bis(9-phenylcarbazol-3-yl)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]-5,10-diamine;5-N,10-N-bis(4-methylphenyl)-5-N,10-N-bis(9-phenylcarbazol-3-yl)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]-5,10-diamine;4-[[10-(4-cyano-N-(9-phenylcarbazol-3-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]-(9-phenylcarbazol-3-yl)amino]benzonitrile
CID 165080808
6-(2,4-dimethyl-N-(10-phenylspiro[acridine-9,12'-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 137416666
9-N',15-N'-bis(2,4-dimethylphenyl)-9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)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',15'-diamine;5-N,10-N-bis(4-ethylphenyl)-5-N,10-N-bis(6-methyldibenzofuran-4-yl)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]-5,10-diamine;9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(4-fluorophenyl)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',15'-diamine;9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-bis(4-methylphenyl)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',15'-diamine;9-N',15-N'-bis(6-fluorodibenzofuran-4-yl)-9-N',15-N'-diphenylspiro[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',15'-diamine
CID 161342466
[4-[(6-fluorodibenzofuran-4-yl)-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'-ylamino]phenyl]-trimethylsilanuide
CID 147788263
N-(6-methyldibenzofuran-4-yl)-N-[4-(trifluoromethyl)phenyl]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'-amine
CID 138652491
9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-diphenylspiro[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',15'-diamine;N-(2,4-dimethylphenyl)-N-(6-methyldibenzofuran-4-yl)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'-amine;N-(6-methyldibenzofuran-4-yl)-N-(2-methylphenyl)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'-amine
CID 165089349

Frequently Asked Questions

What is the IUPAC name of 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?
The IUPAC name of 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile (CID 138651572) is 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?
The canonical SMILES for 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile is N#Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)c3cc(N(c5ccccc5)c5cccc6c5oc5c(C#N)cccc56)cc5c3n4-c3ccccc3C53c4ccc5ccccc5c4-c4c3ccc3ccccc43)cccc12.
What is the InChIKey of 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?
The InChIKey is PRXRPMKPHIWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H43N5O2/c78-44-48-19-13-27-56-58-29-15-33-68(75(58)83-73(48)56)80(50-21-3-1-4-22-50)52-37-40-66-60(41-52)61-42-53(81(51-23-5-2-6-24-51)69-34-16-30-59-57-28-14-20-49(45-79)74(57)84-76(59)69)43-65-72(61)82(66)67-32-12-11-31-62(67)77(65)63-38-35-46-17-7-9-25-54(46)70(63)71-55-26-10-8-18-47(55)36-39-64(71)77/h1-43H.
What are the key properties of 6-(N-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile?
6-(N-[10-(N-(6-cyanodibenzofuran-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]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-[10-(N-(6-cyanodibenzofuran-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]anilino)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 138651572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).