20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one

C120H64N8O3S2 — CID 138744012

About 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one

20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one (PubChem CID 138744012) has the molecular formula C120H64N8O3S2 and a molecular weight of 1730.02 g/mol. Its IUPAC name is 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one.

Molecular Properties

• Compound Name: 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one
• PubChem CID: 138744012
• Molecular Formula: C120H64N8O3S2
• Molecular Weight: 1730.02 g/mol
• Exact Mass: 1728.45
• IUPAC Name: 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one
• SMILES: O=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(=O)n8c9cc%10c(cc9c9cc(-c%11cccc(-c%12ccc%13c(c%12)c(=O)n%12c%14cc%15c%16ccccc%16n(-c%16nc(-c%17ccccc%17)nc(-c%17ccccc%17)n%16)c%15cc%14c%14cccc%13c%14%12)c%11)cc(c7c6)c98)c6ccccc6n%10-c6ccccc6)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23
• InChI: InChI=1S/C120H64N8O3S2/c129-117-86-32-11-10-28-78(86)96-56-76(59-98-89-52-71(41-47-103(89)126(117)113(96)98)72-42-48-109-94(53-72)82-31-14-17-37-108(82)132-109)73-43-49-110-95(54-73)83-45-39-74(60-111(83)133-110)69-40-46-87-88(51-69)97-57-75(58-99-91-61-90-80-29-12-15-35-101(80)124(77-26-8-3-9-27-77)106(90)64-107(91)128(114(97)99)118(87)130)68-25-18-24-67(50-68)70-38-44-79-84-33-19-34-85-93-63-104-92(62-105(93)127(112(84)85)119(131)100(79)55-70)81-30-13-16-36-102(81)125(104)120-122-115(65-20-4-1-5-21-65)121-116(123-120)66-22-6-2-7-23-66/h1-64H
• InChIKey: ZFIDPOOOKYDSFO-UHFFFAOYSA-N
• XLogP: 30.00
• TPSA: 112.97 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.02
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one?

The IUPAC name of 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one (CID 138744012) is 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one.

What is the SMILES notation for 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one?

The canonical SMILES for 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one is O=c1c2ccccc2c2cc(-c3ccc4sc5cc(-c6ccc7c(=O)n8c9cc%10c(cc9c9cc(-c%11cccc(-c%12ccc%13c(c%12)c(=O)n%12c%14cc%15c%16ccccc%16n(-c%16nc(-c%17ccccc%17)nc(-c%17ccccc%17)n%16)c%15cc%14c%14cccc%13c%14%12)c%11)cc(c7c6)c98)c6ccccc6n%10-c6ccccc6)ccc5c4c3)cc3c4cc(-c5ccc6sc7ccccc7c6c5)ccc4n1c23.

What is the InChIKey of 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one?

The InChIKey is ZFIDPOOOKYDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H64N8O3S2/c129-117-86-32-11-10-28-78(86)96-56-76(59-98-89-52-71(41-47-103(89)126(117)113(96)98)72-42-48-109-94(53-72)82-31-14-17-37-108(82)132-109)73-43-49-110-95(54-73)83-45-39-74(60-111(83)133-110)69-40-46-87-88(51-69)97-57-75(58-99-91-61-90-80-29-12-15-35-101(80)124(77-26-8-3-9-27-77)106(90)64-107(91)128(114(97)99)118(87)130)68-25-18-24-67(50-68)70-38-44-79-84-33-19-34-85-93-63-104-92(62-105(93)127(112(84)85)119(131)100(79)55-70)81-30-13-16-36-102(81)125(104)120-122-115(65-20-4-1-5-21-65)121-116(123-120)66-22-6-2-7-23-66/h1-64H.

What are the key properties of 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one?

20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one has a molecular weight of 1730.02 g/mol, XLogP of 30.00, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[8-(5-dibenzothiophen-2-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzothiophen-3-yl]-25-[3-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-26-oxo-1,11-diazaheptacyclo[13.11.1.02,14.04,12.05,10.019,27.020,25]heptacosa-2(14),3,5,7,9,12,15,17,19(27),20(25),21,23-dodecaen-23-yl]phenyl]-11-phenyl-11,15-diazaheptacyclo[13.11.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17(22),18,20,23(27),24-dodecaen-16-one is sourced from PubChem (CID 138744012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).