7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene

C104H58F3N3OS — CID 146369928

IUPAC7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
SMILESCOc1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccc(-c7ccc8cc9c(cc8c7)c7cc(-c8ccc(C(F)(F)F)cc8)cc8c%10cc%11cc(-c%12ccc%13cc%14c(cc%13c%12)c%12cc(-c%13ccc(Sc%15ccccc%15)cc%13)cc%13c%15cc%16ccccc%16cc%15n%14c%13%12)ccc%11cc%10n9c78)cc6cc5c(c2)c34)cc1
InChIInChI=1S/C104H58F3N3OS/c1-111-80-31-25-58(26-32-80)77-47-89-83-39-60-9-5-7-11-62(60)51-95(83)108-97-53-68-19-15-64(37-74(68)43-87(97)93(48-77)101(89)108)66-17-21-70-55-99-85(41-72(70)35-66)91-45-76(57-23-29-79(30-24-57)104(105,106)107)46-92-86-42-73-36-67(18-22-71(73)56-100(86)110(99)103(91)92)65-16-20-69-54-98-88(44-75(69)38-65)94-50-78(59-27-33-82(34-28-59)112-81-13-3-2-4-14-81)49-90-84-40-61-10-6-8-12-63(61)52-96(84)109(98)102(90)94/h2-56H,1H3
InChIKeyWOUZMFWQGIQWFN-UHFFFAOYSA-N
MW1454.69 g/mol
LogP29.57
Rot. Bonds8

About 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene

7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene (PubChem CID 146369928) has the molecular formula C104H58F3N3OS and a molecular weight of 1454.69 g/mol. Its IUPAC name is 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene.

Molecular Properties

Compound Name7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
PubChem CID146369928
Molecular FormulaC104H58F3N3OS
Molecular Weight1454.69 g/mol
Exact Mass1453.43
IUPAC Name7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
SMILESCOc1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccc(-c7ccc8cc9c(cc8c7)c7cc(-c8ccc(C(F)(F)F)cc8)cc8c%10cc%11cc(-c%12ccc%13cc%14c(cc%13c%12)c%12cc(-c%13ccc(Sc%15ccccc%15)cc%13)cc%13c%15cc%16ccccc%16cc%15n%14c%13%12)ccc%11cc%10n9c78)cc6cc5c(c2)c34)cc1
InChIInChI=1S/C104H58F3N3OS/c1-111-80-31-25-58(26-32-80)77-47-89-83-39-60-9-5-7-11-62(60)51-95(83)108-97-53-68-19-15-64(37-74(68)43-87(97)93(48-77)101(89)108)66-17-21-70-55-99-85(41-72(70)35-66)91-45-76(57-23-29-79(30-24-57)104(105,106)107)46-92-86-42-73-36-67(18-22-71(73)56-100(86)110(99)103(91)92)65-16-20-69-54-98-88(44-75(69)38-65)94-50-78(59-27-33-82(34-28-59)112-81-13-3-2-4-14-81)49-90-84-40-61-10-6-8-12-63(61)52-96(84)109(98)102(90)94/h2-56H,1H3
InChIKeyWOUZMFWQGIQWFN-UHFFFAOYSA-N
XLogP29.57
TPSA22.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001454.69
LogP ≤ 529.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene?
The IUPAC name of 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene (CID 146369928) is 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene.
What is the SMILES notation for 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene?
The canonical SMILES for 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene is COc1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccc(-c7ccc8cc9c(cc8c7)c7cc(-c8ccc(C(F)(F)F)cc8)cc8c%10cc%11cc(-c%12ccc%13cc%14c(cc%13c%12)c%12cc(-c%13ccc(Sc%15ccccc%15)cc%13)cc%13c%15cc%16ccccc%16cc%15n%14c%13%12)ccc%11cc%10n9c78)cc6cc5c(c2)c34)cc1.
What is the InChIKey of 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene?
The InChIKey is WOUZMFWQGIQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H58F3N3OS/c1-111-80-31-25-58(26-32-80)77-47-89-83-39-60-9-5-7-11-62(60)51-95(83)108-97-53-68-19-15-64(37-74(68)43-87(97)93(48-77)101(89)108)66-17-21-70-55-99-85(41-72(70)35-66)91-45-76(57-23-29-79(30-24-57)104(105,106)107)46-92-86-42-73-36-67(18-22-71(73)56-100(86)110(99)103(91)92)65-16-20-69-54-98-88(44-75(69)38-65)94-50-78(59-27-33-82(34-28-59)112-81-13-3-2-4-14-81)49-90-84-40-61-10-6-8-12-63(61)52-96(84)109(98)102(90)94/h2-56H,1H3.
What are the key properties of 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene?
7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene has a molecular weight of 1454.69 g/mol, XLogP of 29.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-21-[14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-7-yl]-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene is sourced from PubChem (CID 146369928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).