23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one

C83H44N6O6S2 — CID 134440694

About 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one

23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one (PubChem CID 134440694) has the molecular formula C83H44N6O6S2 and a molecular weight of 1285.44 g/mol. Its IUPAC name is 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one.

Molecular Properties

• Compound Name: 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one
• PubChem CID: 134440694
• Molecular Formula: C83H44N6O6S2
• Molecular Weight: 1285.44 g/mol
• Exact Mass: 1284.28
• IUPAC Name: 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one
• SMILES: O=c1c2ccccc2c2cc(-c3ccc4c(c3)S(=O)(=O)c3ccc(-c5ccc6c(c5)c(=O)n5c7cc8c9ccccc9n(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8cc7c7cccc6c75)cc3-4)cc3c4cc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)ccc4n1c23
• InChI: InChI=1S/C83H44N6O6S2/c90-81-61-21-8-7-18-53(61)66-39-52(40-67-62-36-48(29-34-70(62)88(81)78(66)67)50-27-32-57-56-20-10-12-25-73(56)96(92,93)75(57)41-50)51-28-33-58-65-37-49(30-35-74(65)97(94,95)76(58)42-51)47-26-31-54-59-22-13-23-60-64-44-71-63(43-72(64)89(77(59)60)82(91)68(54)38-47)55-19-9-11-24-69(55)87(71)83-85-79(45-14-3-1-4-15-45)84-80(86-83)46-16-5-2-6-17-46/h1-44H
• InChIKey: JTLBQYPRSXHZIS-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 154.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.44
LogP ≤ 5	17.95
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 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one?

The IUPAC name of 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one (CID 134440694) is 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one.

What is the SMILES notation for 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one?

The canonical SMILES for 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one is O=c1c2ccccc2c2cc(-c3ccc4c(c3)S(=O)(=O)c3ccc(-c5ccc6c(c5)c(=O)n5c7cc8c9ccccc9n(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8cc7c7cccc6c75)cc3-4)cc3c4cc(-c5ccc6c(c5)S(=O)(=O)c5ccccc5-6)ccc4n1c23.

What is the InChIKey of 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one?

The InChIKey is JTLBQYPRSXHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H44N6O6S2/c90-81-61-21-8-7-18-53(61)66-39-52(40-67-62-36-48(29-34-70(62)88(81)78(66)67)50-27-32-57-56-20-10-12-25-73(56)96(92,93)75(57)41-50)51-28-33-58-65-37-49(30-35-74(65)97(94,95)76(58)42-51)47-26-31-54-59-22-13-23-60-64-44-71-63(43-72(64)89(77(59)60)82(91)68(54)38-47)55-19-9-11-24-69(55)87(71)83-85-79(45-14-3-1-4-15-45)84-80(86-83)46-16-5-2-6-17-46/h1-44H.

What are the key properties of 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one?

23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one has a molecular weight of 1285.44 g/mol, XLogP of 17.95, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[7-[5-(5,5-dioxodibenzothiophen-3-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]-5,5-dioxodibenzothiophen-2-yl]-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-26-one is sourced from PubChem (CID 134440694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).