12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

C106H74N12S2 — CID 158633339

About 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene

12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (PubChem CID 158633339) has the molecular formula C106H74N12S2 and a molecular weight of 1579.98 g/mol. Its IUPAC name is 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
• PubChem CID: 158633339
• Molecular Formula: C106H74N12S2
• Molecular Weight: 1579.98 g/mol
• Exact Mass: 1578.56
• IUPAC Name: 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
• SMILES: CCn1c2cc(-c3ccncc3)c3cccc4c3c2-c2c3c(cccc31)c(-c1ccncc1)cc2n4CC.CCn1c2cc(-c3ccsc3)c3cccc4c3c2-c2c3c(cccc31)c(-c1ccsc1)cc2n4CC.c1ccc(-n2c3cc(-c4cncnc4)c4cccc5c4c3-c3c4c(cccc42)c(-c2cncnc2)cc3n5-c2ccccc2)cc1
• InChI: InChI=1S/C40H24N6.C34H26N4.C32H24N2S2/c1-3-9-27(10-4-1)45-33-15-7-13-29-32(26-21-43-24-44-22-26)18-36-40(37(29)33)39-35(45)17-31(25-19-41-23-42-20-25)30-14-8-16-34(38(30)39)46(36)28-11-5-2-6-12-28;1-3-37-27-9-5-7-23-26(22-13-17-36-18-14-22)20-30-34(31(23)27)33-29(37)19-25(21-11-15-35-16-12-21)24-8-6-10-28(32(24)33)38(30)4-2;1-3-33-25-9-5-7-21-24(20-12-14-36-18-20)16-28-32(29(21)25)31-27(33)15-23(19-11-13-35-17-19)22-8-6-10-26(30(22)31)34(28)4-2/h1-24H;5-20H,3-4H2,1-2H3;5-18H,3-4H2,1-2H3
• InChIKey: HZLPNSIOLUOODK-UHFFFAOYSA-N
• XLogP: 27.89
• TPSA: 106.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.98
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?

The IUPAC name of 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene (CID 158633339) is 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?

The canonical SMILES for 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is CCn1c2cc(-c3ccncc3)c3cccc4c3c2-c2c3c(cccc31)c(-c1ccncc1)cc2n4CC.CCn1c2cc(-c3ccsc3)c3cccc4c3c2-c2c3c(cccc31)c(-c1ccsc1)cc2n4CC.c1ccc(-n2c3cc(-c4cncnc4)c4cccc5c4c3-c3c4c(cccc42)c(-c2cncnc2)cc3n5-c2ccccc2)cc1.

What is the InChIKey of 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?

The InChIKey is HZLPNSIOLUOODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6.C34H26N4.C32H24N2S2/c1-3-9-27(10-4-1)45-33-15-7-13-29-32(26-21-43-24-44-22-26)18-36-40(37(29)33)39-35(45)17-31(25-19-41-23-42-20-25)30-14-8-16-34(38(30)39)46(36)28-11-5-2-6-12-28;1-3-37-27-9-5-7-23-26(22-13-17-36-18-14-22)20-30-34(31(23)27)33-29(37)19-25(21-11-15-35-16-12-21)24-8-6-10-28(32(24)33)38(30)4-2;1-3-33-25-9-5-7-21-24(20-12-14-36-18-20)16-28-32(29(21)25)31-27(33)15-23(19-11-13-35-17-19)22-8-6-10-26(30(22)31)34(28)4-2/h1-24H;5-20H,3-4H2,1-2H3;5-18H,3-4H2,1-2H3.

What are the key properties of 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene?

12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene has a molecular weight of 1579.98 g/mol, XLogP of 27.89, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-diethyl-9,18-dipyridin-4-yl-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diethyl-9,18-di(thiophen-3-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;12,22-diphenyl-9,18-di(pyrimidin-5-yl)-12,22-diazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene is sourced from PubChem (CID 158633339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).