19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C129H96N10 — CID 160560567

About 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 160560567) has the molecular formula C129H96N10 and a molecular weight of 1786.26 g/mol. Its IUPAC name is 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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: 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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: 160560567
• Molecular Formula: C129H96N10
• Molecular Weight: 1786.26 g/mol
• Exact Mass: 1784.78
• IUPAC Name: 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
• SMILES: Cc1nc2c3ccccc3c3cccc4c3n2c1CC4.c1ccc(C2(c3ccccc3)Cc3cccc4c5ccccc5c5ncc2n5c34)cc1.c1ccc(C2(c3ccccc3)c3cccc4c5ccccc5c5ncc(n5c34)C2(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)c1cccc3c1n1c(cnc21)C1CCCC31.c1ccc2c(c1)c1cccc3c1n1c(cnc21)C1CCCCC31
• InChI: InChI=1S/C41H28N2.C29H20N2.C21H18N2.C20H16N2.C18H14N2/c1-5-16-29(17-6-1)40(30-18-7-2-8-19-30)36-27-15-26-34-33-24-13-14-25-35(33)39-42-28-37(43(39)38(34)36)41(40,31-20-9-3-10-21-31)32-22-11-4-12-23-32;1-3-11-21(12-4-1)29(22-13-5-2-6-14-22)18-20-10-9-17-24-23-15-7-8-16-25(23)28-30-19-26(29)31(28)27(20)24;1-3-8-15-13(6-1)16-10-5-11-17-14-7-2-4-9-18(14)21-22-12-19(15)23(21)20(16)17;1-2-6-17-13(5-1)16-10-4-9-15-12-7-3-8-14(12)18-11-21-20(17)22(18)19(15)16;1-11-16-10-9-12-5-4-8-14-13-6-2-3-7-15(13)18(19-11)20(16)17(12)14/h1-28H;1-17,19H,18H2;2,4-5,7,9-13,15H,1,3,6,8H2;1-2,4-6,9-12,14H,3,7-8H2;2-8H,9-10H2,1H3
• InChIKey: QZGBWLKPGKYQLR-UHFFFAOYSA-N
• XLogP: 30.30
• TPSA: 86.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1786.26
LogP ≤ 5	30.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 160560567) is 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is Cc1nc2c3ccccc3c3cccc4c3n2c1CC4.c1ccc(C2(c3ccccc3)Cc3cccc4c5ccccc5c5ncc2n5c34)cc1.c1ccc(C2(c3ccccc3)c3cccc4c5ccccc5c5ncc(n5c34)C2(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)c1cccc3c1n1c(cnc21)C1CCCC31.c1ccc2c(c1)c1cccc3c1n1c(cnc21)C1CCCCC31.

What is the InChIKey of 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 QZGBWLKPGKYQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2.C29H20N2.C21H18N2.C20H16N2.C18H14N2/c1-5-16-29(17-6-1)40(30-18-7-2-8-19-30)36-27-15-26-34-33-24-13-14-25-35(33)39-42-28-37(43(39)38(34)36)41(40,31-20-9-3-10-21-31)32-22-11-4-12-23-32;1-3-11-21(12-4-1)29(22-13-5-2-6-14-22)18-20-10-9-17-24-23-15-7-8-16-25(23)28-30-19-26(29)31(28)27(20)24;1-3-8-15-13(6-1)16-10-5-11-17-14-7-2-4-9-18(14)21-22-12-19(15)23(21)20(16)17;1-2-6-17-13(5-1)16-10-4-9-15-12-7-3-8-14(12)18-11-21-20(17)22(18)19(15)16;1-11-16-10-9-12-5-4-8-14-13-6-2-3-7-15(13)18(19-11)20(16)17(12)14/h1-28H;1-17,19H,18H2;2,4-5,7,9-13,15H,1,3,6,8H2;1-2,4-6,9-12,14H,3,7-8H2;2-8H,9-10H2,1H3.

What are the key properties of 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?

19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 1786.26 g/mol, XLogP of 30.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19,21-diazahexacyclo[9.9.2.02,6.07,22.012,17.018,21]docosa-1(20),7,9,11(22),12,14,16,18-octaene;20,22-diazahexacyclo[10.9.2.02,7.08,23.013,18.019,22]tricosa-1(21),8,10,12(23),13,15,17,19-octaene;12,12-diphenyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;12,12,13,13-tetraphenyl-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 160560567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).