N-dibenzofuran-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

C58H33F3N2O — CID 137416205

About N-dibenzofuran-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-dibenzofuran-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 137416205) has the molecular formula C58H33F3N2O and a molecular weight of 830.91 g/mol. Its IUPAC name is N-dibenzofuran-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-dibenzofuran-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: 137416205
• Molecular Formula: C58H33F3N2O
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.25
• IUPAC Name: N-dibenzofuran-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: FC(F)(F)c1ccc(N(c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C58H33F3N2O/c59-58(60,61)35-28-30-36(31-29-35)62(50-25-12-20-43-40-17-6-10-26-52(40)64-56(43)50)51-33-47-54(41-18-4-3-15-38(41)51)53-37-14-2-1-13-34(37)27-32-45(53)57(47)44-21-7-9-24-49(44)63-48-23-8-5-16-39(48)42-19-11-22-46(57)55(42)63/h1-33H
• InChIKey: LPAVVHPWSVJFGP-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-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-dibenzofuran-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 137416205) is N-dibenzofuran-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-dibenzofuran-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-dibenzofuran-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 FC(F)(F)c1ccc(N(c2cc3c(c4ccccc24)-c2c(ccc4ccccc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of N-dibenzofuran-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 LPAVVHPWSVJFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33F3N2O/c59-58(60,61)35-28-30-36(31-29-35)62(50-25-12-20-43-40-17-6-10-26-52(40)64-56(43)50)51-33-47-54(41-18-4-3-15-38(41)51)53-37-14-2-1-13-34(37)27-32-45(53)57(47)44-21-7-9-24-49(44)63-48-23-8-5-16-39(48)42-19-11-22-46(57)55(42)63/h1-33H.

What are the key properties of N-dibenzofuran-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-dibenzofuran-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 830.91 g/mol, XLogP of 16.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-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 137416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).