9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C106H70N12O2S2 — CID 157096613

About 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 157096613) has the molecular formula C106H70N12O2S2 and a molecular weight of 1607.94 g/mol. Its IUPAC name is 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• PubChem CID: 157096613
• Molecular Formula: C106H70N12O2S2
• Molecular Weight: 1607.94 g/mol
• Exact Mass: 1606.52
• IUPAC Name: 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CO3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CS3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)OC3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)SC3.c1ccc2c(c1)c1cccc3ccc4cnc2n4c31
• InChI: InChI=1S/C25H20N2.C17H10N2.2C16H10N2O.2C16H10N2S/c1-15-5-3-6-16(2)23(15)18-10-12-21-22(13-18)20-8-4-7-17-9-11-19-14-26-25(21)27(19)24(17)20;1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;1-2-5-13-11(4-1)12-6-3-7-14-15(12)18-10(9-19-14)8-17-16(13)18;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;1-2-5-13-11(4-1)12-6-3-7-14-15(12)18-10(9-19-14)8-17-16(13)18/h3-8,10,12-14H,9,11H2,1-2H3;1-10H;4*1-8H,9H2
• InChIKey: AFHADJUUJSTBFK-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 122.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 1
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.94
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The IUPAC name of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 157096613) is 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

What is the SMILES notation for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The canonical SMILES for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1cccc(C)c1-c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CO3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)CS3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)OC3.c1ccc2c(c1)c1cccc3c1n1c(cnc21)SC3.c1ccc2c(c1)c1cccc3ccc4cnc2n4c31.

What is the InChIKey of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

The InChIKey is AFHADJUUJSTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2.C17H10N2.2C16H10N2O.2C16H10N2S/c1-15-5-3-6-16(2)23(15)18-10-12-21-22(13-18)20-8-4-7-17-9-11-19-14-26-25(21)27(19)24(17)20;1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;1-2-5-13-11(4-1)12-6-3-7-14-15(12)18-10(9-19-14)8-17-16(13)18;1-2-6-13-11(5-1)12-7-3-4-10-9-19-14-8-17-16(13)18(14)15(10)12;1-2-5-13-11(4-1)12-6-3-7-14-15(12)18-10(9-19-14)8-17-16(13)18/h3-8,10,12-14H,9,11H2,1-2H3;1-10H;4*1-8H,9H2.

What are the key properties of 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 1607.94 g/mol, XLogP of 25.81, 1 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,12,14(18),15-nonaene;4-(2,6-dimethylphenyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene;12-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-oxa-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene;12-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;13-thia-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 157096613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).