N-(2-methylphenyl)-N-[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'-amine

C59H35F3N2O — CID 138651541

IUPACN-(2-methylphenyl)-N-[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'-amine
SMILESCc1ccccc1N(c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(C(F)(F)F)cccc12
InChIInChI=1S/C59H35F3N2O/c1-34-15-2-9-27-48(34)63(51-30-14-23-42-41-22-13-26-46(59(60,61)62)56(41)65-57(42)51)52-33-47-54(39-20-6-5-18-37(39)52)53-36-17-4-3-16-35(36)31-32-44(53)58(47)43-24-8-11-29-50(43)64-49-28-10-7-19-38(49)40-21-12-25-45(58)55(40)64/h2-33H,1H3
InChIKeyOUPBKJNOPXCYSP-UHFFFAOYSA-N
MW844.94 g/mol
LogP16.46
Rot. Bonds3

About N-(2-methylphenyl)-N-[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'-amine

N-(2-methylphenyl)-N-[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'-amine (PubChem CID 138651541) has the molecular formula C59H35F3N2O and a molecular weight of 844.94 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-[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'-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-[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'-amine
PubChem CID138651541
Molecular FormulaC59H35F3N2O
Molecular Weight844.94 g/mol
Exact Mass844.27
IUPAC NameN-(2-methylphenyl)-N-[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'-amine
SMILESCc1ccccc1N(c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(C(F)(F)F)cccc12
InChIInChI=1S/C59H35F3N2O/c1-34-15-2-9-27-48(34)63(51-30-14-23-42-41-22-13-26-46(59(60,61)62)56(41)65-57(42)51)52-33-47-54(39-20-6-5-18-37(39)52)53-36-17-4-3-16-35(36)31-32-44(53)58(47)43-24-8-11-29-50(43)64-49-28-10-7-19-38(49)40-21-12-25-45(58)55(40)64/h2-33H,1H3
InChIKeyOUPBKJNOPXCYSP-UHFFFAOYSA-N
XLogP16.46
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-methylphenyl)-N-[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'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-[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'-amine?
The IUPAC name of N-(2-methylphenyl)-N-[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'-amine (CID 138651541) is N-(2-methylphenyl)-N-[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'-amine.
What is the SMILES notation for N-(2-methylphenyl)-N-[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'-amine?
The canonical SMILES for N-(2-methylphenyl)-N-[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'-amine is Cc1ccccc1N(c1cc2c(c3ccccc13)-c1c(ccc3ccccc13)C21c2ccccc2-n2c3ccccc3c3cccc1c32)c1cccc2c1oc1c(C(F)(F)F)cccc12.
What is the InChIKey of N-(2-methylphenyl)-N-[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'-amine?
The InChIKey is OUPBKJNOPXCYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35F3N2O/c1-34-15-2-9-27-48(34)63(51-30-14-23-42-41-22-13-26-46(59(60,61)62)56(41)65-57(42)51)52-33-47-54(39-20-6-5-18-37(39)52)53-36-17-4-3-16-35(36)31-32-44(53)58(47)43-24-8-11-29-50(43)64-49-28-10-7-19-38(49)40-21-12-25-45(58)55(40)64/h2-33H,1H3.
What are the key properties of N-(2-methylphenyl)-N-[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'-amine?
N-(2-methylphenyl)-N-[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'-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-(2-methylphenyl)-N-[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'-amine is sourced from PubChem (CID 138651541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).