9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C111H63N11O4S — CID 158303226

About 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 158303226) has the molecular formula C111H63N11O4S and a molecular weight of 1646.86 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• PubChem CID: 158303226
• Molecular Formula: C111H63N11O4S
• Molecular Weight: 1646.86 g/mol
• Exact Mass: 1645.48
• IUPAC Name: 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2ccc(-c3ccc4sc5ccccc5c4c3)c3c4ccccc4n1c23.O=c1c2ccccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32.O=c1c2ccccc2c2nccc3c4cc(-c5ccccn5)ccc4n1c32.O=c1c2ccccc2c2nccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c32
• InChI: InChI=1S/C33H19N5O.C31H17NOS.C24H14N2O.C23H13N3O/c39-33-25-14-8-7-13-23(25)28-29-24(17-18-34-28)26-19-22(15-16-27(26)38(29)33)32-36-30(20-9-3-1-4-10-20)35-31(37-32)21-11-5-2-6-12-21;33-31-23-9-2-1-7-20(23)22-15-14-19(29-24-10-3-5-11-26(24)32(31)30(22)29)18-13-16-28-25(17-18)21-8-4-6-12-27(21)34-28;27-24-19-9-5-4-8-17(19)22-23-18(12-13-25-22)20-14-16(10-11-21(20)26(23)24)15-6-2-1-3-7-15;27-23-17-6-2-1-5-15(17)21-22-16(10-12-25-21)18-13-14(8-9-20(18)26(22)23)19-7-3-4-11-24-19/h1-19H;1-17H;1-14H;1-13H
• InChIKey: GMTFQHUHBGLXOT-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 176.15 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.86
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The IUPAC name of 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 158303226) is 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

What is the SMILES notation for 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The canonical SMILES for 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2ccc(-c3ccc4sc5ccccc5c4c3)c3c4ccccc4n1c23.O=c1c2ccccc2c2nccc3c4cc(-c5ccccc5)ccc4n1c32.O=c1c2ccccc2c2nccc3c4cc(-c5ccccn5)ccc4n1c32.O=c1c2ccccc2c2nccc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n1c32.

What is the InChIKey of 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The InChIKey is GMTFQHUHBGLXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5O.C31H17NOS.C24H14N2O.C23H13N3O/c39-33-25-14-8-7-13-23(25)28-29-24(17-18-34-28)26-19-22(15-16-27(26)38(29)33)32-36-30(20-9-3-1-4-10-20)35-31(37-32)21-11-5-2-6-12-21;33-31-23-9-2-1-7-20(23)22-15-14-19(29-24-10-3-5-11-26(24)32(31)30(22)29)18-13-16-28-25(17-18)21-8-4-6-12-27(21)34-28;27-24-19-9-5-4-8-17(19)22-23-18(12-13-25-22)20-14-16(10-11-21(20)26(23)24)15-6-2-1-3-7-15;27-23-17-6-2-1-5-15(17)21-22-16(10-12-25-21)18-13-14(8-9-20(18)26(22)23)19-7-3-4-11-24-19/h1-19H;1-17H;1-14H;1-13H.

What are the key properties of 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 1646.86 g/mol, XLogP of 24.92, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one;5-pyridin-2-yl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 158303226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).