9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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

C81H51F6N3O2 — CID 137417059

IUPAC9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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
SMILESCCc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(CC)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C81H51F6N3O2/c1-3-46-36-40-48(41-37-46)88(68-34-16-26-58-56-24-14-30-62(80(82,83)84)75(56)91-77(58)68)70-44-64-72(53-21-7-5-18-50(53)70)73-54-22-8-6-19-51(54)71(45-65(73)79(64)60-28-10-12-33-67(60)90-66-32-11-9-20-52(66)55-23-13-29-61(79)74(55)90)89(49-42-38-47(4-2)39-43-49)69-35-17-27-59-57-25-15-31-63(81(85,86)87)76(57)92-78(59)69/h5-45H,3-4H2,1-2H3
InChIKeyNOTMOANZOWFYRX-UHFFFAOYSA-N
MW1212.31 g/mol
LogP23.67
Rot. Bonds8

About 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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

9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 (PubChem CID 137417059) has the molecular formula C81H51F6N3O2 and a molecular weight of 1212.31 g/mol. Its IUPAC name is 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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.

Molecular Properties

Compound Name9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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
PubChem CID137417059
Molecular FormulaC81H51F6N3O2
Molecular Weight1212.31 g/mol
Exact Mass1211.39
IUPAC Name9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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
SMILESCCc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(CC)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C81H51F6N3O2/c1-3-46-36-40-48(41-37-46)88(68-34-16-26-58-56-24-14-30-62(80(82,83)84)75(56)91-77(58)68)70-44-64-72(53-21-7-5-18-50(53)70)73-54-22-8-6-19-51(54)71(45-65(73)79(64)60-28-10-12-33-67(60)90-66-32-11-9-20-52(66)55-23-13-29-61(79)74(55)90)89(49-42-38-47(4-2)39-43-49)69-35-17-27-59-57-25-15-31-63(81(85,86)87)76(57)92-78(59)69/h5-45H,3-4H2,1-2H3
InChIKeyNOTMOANZOWFYRX-UHFFFAOYSA-N
XLogP23.67
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.31
LogP ≤ 523.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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?
The IUPAC name of 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 (CID 137417059) is 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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.
What is the SMILES notation for 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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?
The canonical SMILES for 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 is CCc1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(CC)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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?
The InChIKey is NOTMOANZOWFYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51F6N3O2/c1-3-46-36-40-48(41-37-46)88(68-34-16-26-58-56-24-14-30-62(80(82,83)84)75(56)91-77(58)68)70-44-64-72(53-21-7-5-18-50(53)70)73-54-22-8-6-19-51(54)71(45-65(73)79(64)60-28-10-12-33-67(60)90-66-32-11-9-20-52(66)55-23-13-29-61(79)74(55)90)89(49-42-38-47(4-2)39-43-49)69-35-17-27-59-57-25-15-31-63(81(85,86)87)76(57)92-78(59)69/h5-45H,3-4H2,1-2H3.
What are the key properties of 9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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?
9-N',15-N'-bis(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 has a molecular weight of 1212.31 g/mol, XLogP of 23.67, 8 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(4-ethylphenyl)-9-N',15-N'-bis[6-(trifluoromethyl)dibenzofuran-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 is sourced from PubChem (CID 137417059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).