20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine

C87H52F3N3O2 — CID 134432994

IUPAC20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc5oc6cc(N7c8ccccc8C=CC7c7cccc8ccccc78)cc(c7cc(-c8cccc(-c9ccccc9-c9ccccc9)c8)cc8oc2c3c87)c6c54)cn1
InChIInChI=1S/C87H52F3N3O2/c88-87(89,90)81-42-38-58(51-91-81)67-39-40-71-73-47-61(92(60-27-5-2-6-28-60)77-45-57-23-8-11-32-66(57)68-33-14-15-34-70(68)77)49-79-82(73)83-74(48-62(50-80(83)94-79)93-75-36-16-9-22-54(75)37-41-76(93)69-35-18-24-53-21-7-10-30-64(53)69)72-44-59(46-78-84(72)85(71)86(67)95-78)55-25-17-26-56(43-55)65-31-13-12-29-63(65)52-19-3-1-4-20-52/h1-51,76H/b73-71-,74-72-
InChIKeyZHDPBURQRISEBJ-KKXYJWRASA-N
MW1228.39 g/mol
LogP25.15
Rot. Bonds9

About 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine

20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine (PubChem CID 134432994) has the molecular formula C87H52F3N3O2 and a molecular weight of 1228.39 g/mol. Its IUPAC name is 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine.

Molecular Properties

Compound Name20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine
PubChem CID134432994
Molecular FormulaC87H52F3N3O2
Molecular Weight1228.39 g/mol
Exact Mass1227.40
IUPAC Name20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc5oc6cc(N7c8ccccc8C=CC7c7cccc8ccccc78)cc(c7cc(-c8cccc(-c9ccccc9-c9ccccc9)c8)cc8oc2c3c87)c6c54)cn1
InChIInChI=1S/C87H52F3N3O2/c88-87(89,90)81-42-38-58(51-91-81)67-39-40-71-73-47-61(92(60-27-5-2-6-28-60)77-45-57-23-8-11-32-66(57)68-33-14-15-34-70(68)77)49-79-82(73)83-74(48-62(50-80(83)94-79)93-75-36-16-9-22-54(75)37-41-76(93)69-35-18-24-53-21-7-10-30-64(53)69)72-44-59(46-78-84(72)85(71)86(67)95-78)55-25-17-26-56(43-55)65-31-13-12-29-63(65)52-19-3-1-4-20-52/h1-51,76H/b73-71-,74-72-
InChIKeyZHDPBURQRISEBJ-KKXYJWRASA-N
XLogP25.15
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.39
LogP ≤ 525.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine?
The IUPAC name of 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine (CID 134432994) is 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine.
What is the SMILES notation for 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine?
The canonical SMILES for 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine is FC(F)(F)c1ccc(-c2ccc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)cc5oc6cc(N7c8ccccc8C=CC7c7cccc8ccccc78)cc(c7cc(-c8cccc(-c9ccccc9-c9ccccc9)c8)cc8oc2c3c87)c6c54)cn1.
What is the InChIKey of 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine?
The InChIKey is ZHDPBURQRISEBJ-KKXYJWRASA-N. The full InChI is InChI=1S/C87H52F3N3O2/c88-87(89,90)81-42-38-58(51-91-81)67-39-40-71-73-47-61(92(60-27-5-2-6-28-60)77-45-57-23-8-11-32-66(57)68-33-14-15-34-70(68)77)49-79-82(73)83-74(48-62(50-80(83)94-79)93-75-36-16-9-22-54(75)37-41-76(93)69-35-18-24-53-21-7-10-30-64(53)69)72-44-59(46-78-84(72)85(71)86(67)95-78)55-25-17-26-56(43-55)65-31-13-12-29-63(65)52-19-3-1-4-20-52/h1-51,76H/b73-71-,74-72-.
What are the key properties of 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine?
20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine has a molecular weight of 1228.39 g/mol, XLogP of 25.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(2-naphthalen-1-yl-2H-quinolin-1-yl)-N-phenanthren-9-yl-N-phenyl-15-[3-(2-phenylphenyl)phenyl]-9-[6-(trifluoromethyl)-3-pyridinyl]-25,26-dioxaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-amine is sourced from PubChem (CID 134432994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).