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

C59H35F3N2O — CID 138652491

About 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

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 (PubChem CID 138652491) has the molecular formula C59H35F3N2O and a molecular weight of 844.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138652491
• Molecular Formula: C59H35F3N2O
• Molecular Weight: 844.94 g/mol
• Exact Mass: 844.27
• IUPAC Name: 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
• SMILES: Cc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12
• InChI: InChI=1S/C59H35F3N2O/c1-34-13-10-20-43-44-21-12-26-51(57(44)65-56(34)43)63(37-30-28-36(29-31-37)59(60,61)62)52-33-48-54(41-18-5-4-16-39(41)52)53-38-15-3-2-14-35(38)27-32-46(53)58(48)45-22-7-9-25-50(45)64-49-24-8-6-17-40(49)42-19-11-23-47(58)55(42)64/h2-33H,1H3
• InChIKey: OZFDFMAYQDOMDM-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.94
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc2c1oc1c(N(c3ccc(C(F)(F)F)cc3)c3cc4c(c5ccccc35)-c3c(ccc5ccccc35)C43c4ccccc4-n4c5ccccc5c5cccc3c54)cccc12.

What is the InChIKey of 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?

The InChIKey is OZFDFMAYQDOMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35F3N2O/c1-34-13-10-20-43-44-21-12-26-51(57(44)65-56(34)43)63(37-30-28-36(29-31-37)59(60,61)62)52-33-48-54(41-18-5-4-16-39(41)52)53-38-15-3-2-14-35(38)27-32-46(53)58(48)45-22-7-9-25-50(45)64-49-24-8-6-17-40(49)42-19-11-23-47(58)55(42)64/h2-33H,1H3.

What are the key properties of 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?

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 has a molecular weight of 844.94 g/mol, XLogP of 16.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 138652491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).