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

C122H94F3N3OS — CID 146370015

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

7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene (PubChem CID 146370015) has the molecular formula C122H94F3N3OS and a molecular weight of 1707.17 g/mol. Its IUPAC name is 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene
• PubChem CID: 146370015
• Molecular Formula: C122H94F3N3OS
• Molecular Weight: 1707.17 g/mol
• Exact Mass: 1705.71
• IUPAC Name: 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene
• SMILES: COc1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)CCC(C)c7ccc8cc9c(cc8c7)c7cc(-c8ccc(Sc%10ccccc%10)cc8)cc8c%10cc%11cc(C(C)CCC(C)c%12ccc%13cc%14c(cc%13c%12)c%12cc(-c%13ccc(C(F)(F)F)cc%13)cc%13c%15cc%16cc(C(C)C)ccc%16cc%15n%14c%13%12)ccc%11cc%10n9c78)cc6cc5c(c2)c34)cc1
• InChI: InChI=1S/C122H94F3N3OS/c1-67(2)76-19-25-82-61-113-101(49-88(82)43-76)107-55-94(73-31-37-97(38-32-73)122(123,124)125)56-108-103-51-90-45-78(21-27-84(90)63-115(103)126(113)119(107)108)69(5)15-17-71(7)80-23-29-86-65-117-105(53-92(86)47-80)111-59-96(75-35-41-100(42-36-75)130-99-13-11-10-12-14-99)60-112-106-54-93-48-81(24-30-87(93)66-118(106)128(117)121(111)112)72(8)18-16-70(6)79-22-28-85-64-116-104(52-91(85)46-79)110-58-95(74-33-39-98(129-9)40-34-74)57-109-102-50-89-44-77(68(3)4)20-26-83(89)62-114(102)127(116)120(109)110/h10-14,19-72H,15-18H2,1-9H3
• InChIKey: AHIABBKYFDSIEF-UHFFFAOYSA-N
• XLogP: 35.86
• TPSA: 22.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1707.17
LogP ≤ 5	35.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene?

The IUPAC name of 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene (CID 146370015) is 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene.

What is the SMILES notation for 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene?

The canonical SMILES for 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene is COc1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)CCC(C)c7ccc8cc9c(cc8c7)c7cc(-c8ccc(Sc%10ccccc%10)cc8)cc8c%10cc%11cc(C(C)CCC(C)c%12ccc%13cc%14c(cc%13c%12)c%12cc(-c%13ccc(C(F)(F)F)cc%13)cc%13c%15cc%16cc(C(C)C)ccc%16cc%15n%14c%13%12)ccc%11cc%10n9c78)cc6cc5c(c2)c34)cc1.

What is the InChIKey of 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene?

The InChIKey is AHIABBKYFDSIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H94F3N3OS/c1-67(2)76-19-25-82-61-113-101(49-88(82)43-76)107-55-94(73-31-37-97(38-32-73)122(123,124)125)56-108-103-51-90-45-78(21-27-84(90)63-115(103)126(113)119(107)108)69(5)15-17-71(7)80-23-29-86-65-117-105(53-92(86)47-80)111-59-96(75-35-41-100(42-36-75)130-99-13-11-10-12-14-99)60-112-106-54-93-48-81(24-30-87(93)66-118(106)128(117)121(111)112)72(8)18-16-70(6)79-22-28-85-64-116-104(52-91(85)46-79)110-58-95(74-33-39-98(129-9)40-34-74)57-109-102-50-89-44-77(68(3)4)20-26-83(89)62-114(102)127(116)120(109)110/h10-14,19-72H,15-18H2,1-9H3.

What are the key properties of 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene?

7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene has a molecular weight of 1707.17 g/mol, XLogP of 35.86, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[14-(4-methoxyphenyl)-21-propan-2-yl-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(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-14-(4-phenylsulfanylphenyl)-21-[5-[21-propan-2-yl-14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-7-yl]hexan-2-yl]-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(26),18,20,22,24-tridecaene is sourced from PubChem (CID 146370015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).