9-N',15-N'-bis(4-tert-butylphenyl)-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

C85H59F6N3O2 — CID 137416272

About 9-N',15-N'-bis(4-tert-butylphenyl)-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-tert-butylphenyl)-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 137416272) has the molecular formula C85H59F6N3O2 and a molecular weight of 1268.41 g/mol. Its IUPAC name is 9-N',15-N'-bis(4-tert-butylphenyl)-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 Name: 9-N',15-N'-bis(4-tert-butylphenyl)-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: 137416272
• Molecular Formula: C85H59F6N3O2
• Molecular Weight: 1268.41 g/mol
• Exact Mass: 1267.45
• IUPAC Name: 9-N',15-N'-bis(4-tert-butylphenyl)-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
• SMILES: CC(C)(C)c1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4cccc5c4oc4c(C(F)(F)F)cccc45)c4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2c(C(F)(F)F)cccc23)cc1
• InChI: InChI=1S/C85H59F6N3O2/c1-81(2,3)48-38-42-50(43-39-48)92(70-36-18-28-60-58-26-16-32-64(84(86,87)88)77(58)95-79(60)70)72-46-66-74(55-23-9-7-20-52(55)72)75-56-24-10-8-21-53(56)73(47-67(75)83(66)62-30-12-14-35-69(62)94-68-34-13-11-22-54(68)57-25-15-31-63(83)76(57)94)93(51-44-40-49(41-45-51)82(4,5)6)71-37-19-29-61-59-27-17-33-65(85(89,90)91)78(59)96-80(61)71/h7-47H,1-6H3
• InChIKey: XQMQCQADUDIXOP-UHFFFAOYSA-N
• XLogP: 25.14
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.41
LogP ≤ 5	25.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-N',15-N'-bis(4-tert-butylphenyl)-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-tert-butylphenyl)-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 137416272) is 9-N',15-N'-bis(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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 CC(C)(C)c1ccc(N(c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)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-tert-butylphenyl)-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 XQMQCQADUDIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H59F6N3O2/c1-81(2,3)48-38-42-50(43-39-48)92(70-36-18-28-60-58-26-16-32-64(84(86,87)88)77(58)95-79(60)70)72-46-66-74(55-23-9-7-20-52(55)72)75-56-24-10-8-21-53(56)73(47-67(75)83(66)62-30-12-14-35-69(62)94-68-34-13-11-22-54(68)57-25-15-31-63(83)76(57)94)93(51-44-40-49(41-45-51)82(4,5)6)71-37-19-29-61-59-27-17-33-65(85(89,90)91)78(59)96-80(61)71/h7-47H,1-6H3.

What are the key properties of 9-N',15-N'-bis(4-tert-butylphenyl)-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-tert-butylphenyl)-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 1268.41 g/mol, XLogP of 25.14, 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(4-tert-butylphenyl)-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 137416272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).