15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene

C88H48N8O2S2 — CID 139539150

About 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene

15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene (PubChem CID 139539150) has the molecular formula C88H48N8O2S2 and a molecular weight of 1313.54 g/mol. Its IUPAC name is 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene
• PubChem CID: 139539150
• Molecular Formula: C88H48N8O2S2
• Molecular Weight: 1313.54 g/mol
• Exact Mass: 1312.33
• IUPAC Name: 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene
• SMILES: C1=CC2=NC(n3c4ccccc4c4c5c6c7oc8ccccc8c7ccc6n(-c6ccccc6)c5ccc43)=NC3c4cccc(-c5ccc6oc7c(ccc8c9ccc%10c%11ccccc%11n(-c%11nc%12c%13c(cccc%13n%11)Sc%11ccccc%11-%12)c%10c9n(-c9ccccc9)c87)c6c5)c4SC(=C1)C23
• InChI: InChI=1S/C88H48N8O2S2/c1-3-18-48(19-4-1)93-67-44-43-66-74(77(67)78-68(93)42-41-56-52-23-9-13-32-69(52)97-84(56)78)58-24-8-12-31-65(58)95(66)87-89-63-29-17-35-73-76(63)80(92-87)60-27-15-26-50(86(60)100-73)47-36-45-70-61(46-47)57-40-39-55-54-38-37-53-51-22-7-11-30-64(51)96(82(53)81(54)94(83(55)85(57)98-70)49-20-5-2-6-21-49)88-90-62-28-16-34-72-75(62)79(91-88)59-25-10-14-33-71(59)99-72/h1-46,76,80H
• InChIKey: RTVCNJOSQKMHAB-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 96.50 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.54
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene?

The IUPAC name of 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene (CID 139539150) is 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene is C1=CC2=NC(n3c4ccccc4c4c5c6c7oc8ccccc8c7ccc6n(-c6ccccc6)c5ccc43)=NC3c4cccc(-c5ccc6oc7c(ccc8c9ccc%10c%11ccccc%11n(-c%11nc%12c%13c(cccc%13n%11)Sc%11ccccc%11-%12)c%10c9n(-c9ccccc9)c87)c6c5)c4SC(=C1)C23.

What is the InChIKey of 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene?

The InChIKey is RTVCNJOSQKMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H48N8O2S2/c1-3-18-48(19-4-1)93-67-44-43-66-74(77(67)78-68(93)42-41-56-52-23-9-13-32-69(52)97-84(56)78)58-24-8-12-31-65(58)95(66)87-89-63-29-17-35-73-76(63)80(92-87)60-27-15-26-50(86(60)100-73)47-36-45-70-61(46-47)57-40-39-55-54-38-37-53-51-22-7-11-30-64(51)96(82(53)81(54)94(83(55)85(57)98-70)49-20-5-2-6-21-49)88-90-62-28-16-34-72-75(62)79(91-88)59-25-10-14-33-71(59)99-72/h1-46,76,80H.

What are the key properties of 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene?

15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene has a molecular weight of 1313.54 g/mol, XLogP of 23.20, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-8-[15-(15-phenyl-26-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13,15-heptaen-6-yl]-18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 139539150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).