9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine

C79H47F6N3O2 — CID 137416175

IUPAC9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine
SMILESCc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-16-11-24-56-58-26-14-32-66(75(58)89-73(44)56)86(48-38-34-46(35-39-48)78(80,81)82)68-42-62-70(53-21-5-3-18-50(53)68)71-54-22-6-4-19-51(54)69(43-63(71)77(62)60-28-8-10-31-65(60)88-64-30-9-7-20-52(64)55-23-13-29-61(77)72(55)88)87(49-40-36-47(37-41-49)79(83,84)85)67-33-15-27-59-57-25-12-17-45(2)74(57)90-76(59)67/h3-43H,1-2H3
InChIKeyOFDBXLARXZZIOP-UHFFFAOYSA-N
MW1184.25 g/mol
LogP23.16
Rot. Bonds6

About 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine

9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine (PubChem CID 137416175) has the molecular formula C79H47F6N3O2 and a molecular weight of 1184.25 g/mol. Its IUPAC name is 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine.

Molecular Properties

Compound Name9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine
PubChem CID137416175
Molecular FormulaC79H47F6N3O2
Molecular Weight1184.25 g/mol
Exact Mass1183.36
IUPAC Name9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine
SMILESCc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
InChIInChI=1S/C79H47F6N3O2/c1-44-16-11-24-56-58-26-14-32-66(75(58)89-73(44)56)86(48-38-34-46(35-39-48)78(80,81)82)68-42-62-70(53-21-5-3-18-50(53)68)71-54-22-6-4-19-51(54)69(43-63(71)77(62)60-28-8-10-31-65(60)88-64-30-9-7-20-52(64)55-23-13-29-61(77)72(55)88)87(49-40-36-47(37-41-49)79(83,84)85)67-33-15-27-59-57-25-12-17-45(2)74(57)90-76(59)67/h3-43H,1-2H3
InChIKeyOFDBXLARXZZIOP-UHFFFAOYSA-N
XLogP23.16
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.25
LogP ≤ 523.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine?
The IUPAC name of 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine (CID 137416175) is 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine.
What is the SMILES notation for 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine?
The canonical SMILES for 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine is Cc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3cc4c(c5ccccc35)-c3c(cc(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5c(C)cccc56)c5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12.
What is the InChIKey of 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine?
The InChIKey is OFDBXLARXZZIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47F6N3O2/c1-44-16-11-24-56-58-26-14-32-66(75(58)89-73(44)56)86(48-38-34-46(35-39-48)78(80,81)82)68-42-62-70(53-21-5-3-18-50(53)68)71-54-22-6-4-19-51(54)69(43-63(71)77(62)60-28-8-10-31-65(60)88-64-30-9-7-20-52(64)55-23-13-29-61(77)72(55)88)87(49-40-36-47(37-41-49)79(83,84)85)67-33-15-27-59-57-25-12-17-45(2)74(57)90-76(59)67/h3-43H,1-2H3.
What are the key properties of 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine?
9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine has a molecular weight of 1184.25 g/mol, XLogP of 23.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N',15-N'-bis(6-methyldibenzofuran-4-yl)-9-N',15-N'-bis[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',15'-diamine is sourced from PubChem (CID 137416175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).