5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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

C81H51F6N3O2 — CID 138651880

IUPAC5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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
SMILESCc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)c(C)c1
InChIInChI=1S/C81H51F6N3O2/c1-44-29-36-66(46(3)39-44)88(70-27-13-21-56-54-19-11-24-63(80(82,83)84)75(54)91-77(56)70)50-33-38-68-58(41-50)59-42-51(89(67-37-30-45(2)40-47(67)4)71-28-14-22-57-55-20-12-25-64(81(85,86)87)76(55)92-78(57)71)43-65-74(59)90(68)69-26-10-9-23-60(69)79(65)61-34-31-48-15-5-7-17-52(48)72(61)73-53-18-8-6-16-49(53)32-35-62(73)79/h5-43H,1-4H3
InChIKeyZLRDTALYMNUEPV-UHFFFAOYSA-N
MW1212.31 g/mol
LogP23.78
Rot. Bonds6

About 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 (PubChem CID 138651880) has the molecular formula C81H51F6N3O2 and a molecular weight of 1212.31 g/mol. Its IUPAC name is 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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.

Molecular Properties

Compound Name5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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
PubChem CID138651880
Molecular FormulaC81H51F6N3O2
Molecular Weight1212.31 g/mol
Exact Mass1211.39
IUPAC Name5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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
SMILESCc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)c(C)c1
InChIInChI=1S/C81H51F6N3O2/c1-44-29-36-66(46(3)39-44)88(70-27-13-21-56-54-19-11-24-63(80(82,83)84)75(54)91-77(56)70)50-33-38-68-58(41-50)59-42-51(89(67-37-30-45(2)40-47(67)4)71-28-14-22-57-55-20-12-25-64(81(85,86)87)76(55)92-78(57)71)43-65-74(59)90(68)69-26-10-9-23-60(69)79(65)61-34-31-48-15-5-7-17-52(48)72(61)73-53-18-8-6-16-49(53)32-35-62(73)79/h5-43H,1-4H3
InChIKeyZLRDTALYMNUEPV-UHFFFAOYSA-N
XLogP23.78
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.31
LogP ≤ 523.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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?
The IUPAC name of 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 (CID 138651880) is 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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.
What is the SMILES notation for 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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?
The canonical SMILES for 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 is Cc1ccc(N(c2ccc3c(c2)c2cc(N(c4ccc(C)cc4C)c4cccc5c4oc4c(C(F)(F)F)cccc45)cc4c2n3-c2ccccc2C42c3ccc4ccccc4c3-c3c2ccc2ccccc32)c2cccc3c2oc2c(C(F)(F)F)cccc23)c(C)c1.
What is the InChIKey of 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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?
The InChIKey is ZLRDTALYMNUEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51F6N3O2/c1-44-29-36-66(46(3)39-44)88(70-27-13-21-56-54-19-11-24-63(80(82,83)84)75(54)91-77(56)70)50-33-38-68-58(41-50)59-42-51(89(67-37-30-45(2)40-47(67)4)71-28-14-22-57-55-20-12-25-64(81(85,86)87)76(55)92-78(57)71)43-65-74(59)90(68)69-26-10-9-23-60(69)79(65)61-34-31-48-15-5-7-17-52(48)72(61)73-53-18-8-6-16-49(53)32-35-62(73)79/h5-43H,1-4H3.
What are the key properties of 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 has a molecular weight of 1212.31 g/mol, XLogP of 23.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,10-N-bis(2,4-dimethylphenyl)-5-N,10-N-bis[6-(trifluoromethyl)dibenzofuran-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 is sourced from PubChem (CID 138651880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).