15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C122H61N9S3 — CID 139539202

About 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 139539202) has the molecular formula C122H61N9S3 and a molecular weight of 1749.09 g/mol. Its IUPAC name is 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 139539202
• Molecular Formula: C122H61N9S3
• Molecular Weight: 1749.09 g/mol
• Exact Mass: 1747.42
• IUPAC Name: 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: c1ccc2c(c1)Sc1cccc3nc(-n4c5ccc6c(-c7ccc8c(c7)-c7cccc9c7c-8cc7c8c%10ccccc%10ccc8n(-c8nc%10c%11c(cccc%11n8)Sc8ccccc8-%10)c97)cccc6c5c5c6cccc7c6c(cc54)-c4cc(-c5ccc6c8c9c%10ccccc%10c%10ccccc%10c9c9ccccc9c8n(-c8nc9c%10c(cccc%10n8)Sc8ccccc8-9)c6c5)ccc4-7)nc-2c13
• InChI: InChI=1S/C122H61N9S3/c1-2-22-67-62(21-1)50-55-94-106(67)90-60-88-72-52-49-65(58-86(72)78-35-17-37-85(105(78)88)118(90)130(94)121-124-92-39-19-45-102-113(92)116(127-121)82-30-10-13-42-99(82)133-102)66-32-15-34-75-70(66)54-56-95-108(75)109-84-36-16-33-73-71-51-47-63(57-87(71)89(104(73)84)61-97(109)129(95)120-123-91-38-18-44-101-112(91)115(126-120)81-29-9-12-41-98(81)132-101)64-48-53-80-96(59-64)131(122-125-93-40-20-46-103-114(93)117(128-122)83-31-11-14-43-100(83)134-103)119-79-28-8-7-27-77(79)107-74-25-5-3-23-68(74)69-24-4-6-26-76(69)110(107)111(80)119/h1-61H
• InChIKey: YJTZDXGXYAWVSF-UHFFFAOYSA-N
• XLogP: 33.06
• TPSA: 92.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.09
LogP ≤ 5	33.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 139539202) is 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)Sc1cccc3nc(-n4c5ccc6c(-c7ccc8c(c7)-c7cccc9c7c-8cc7c8c%10ccccc%10ccc8n(-c8nc%10c%11c(cccc%11n8)Sc8ccccc8-%10)c97)cccc6c5c5c6cccc7c6c(cc54)-c4cc(-c5ccc6c8c9c%10ccccc%10c%10ccccc%10c9c9ccccc9c8n(-c8nc9c%10c(cccc%10n8)Sc8ccccc8-9)c6c5)ccc4-7)nc-2c13.

What is the InChIKey of 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is YJTZDXGXYAWVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H61N9S3/c1-2-22-67-62(21-1)50-55-94-106(67)90-60-88-72-52-49-65(58-86(72)78-35-17-37-85(105(78)88)118(90)130(94)121-124-92-39-19-45-102-113(92)116(127-121)82-30-10-13-42-99(82)133-102)66-32-15-34-75-70(66)54-56-95-108(75)109-84-36-16-33-73-71-51-47-63(57-87(71)89(104(73)84)61-97(109)129(95)120-123-91-38-18-44-101-112(91)115(126-120)81-29-9-12-41-98(81)132-101)64-48-53-80-96(59-64)131(122-125-93-40-20-46-103-114(93)117(128-122)83-31-11-14-43-100(83)134-103)119-79-28-8-7-27-77(79)107-74-25-5-3-23-68(74)69-24-4-6-26-76(69)110(107)111(80)119/h1-61H.

What are the key properties of 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 1749.09 g/mol, XLogP of 33.06, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[8-[3-(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)-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17(22),18,20,23,25-tridecaen-20-yl]-19-[9-(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)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24,26,28-tetradecaen-6-yl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4(9),5,7,10,15,17(22),18,20,23,25-tridecaen-13-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 139539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).