22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C165H112N14O — CID 159617060

About 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 159617060) has the molecular formula C165H112N14O and a molecular weight of 2310.83 g/mol. Its IUPAC name is 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 159617060
• Molecular Formula: C165H112N14O
• Molecular Weight: 2310.83 g/mol
• Exact Mass: 2308.94
• IUPAC Name: 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: CC1(C)C2=C(c3ccccc3C(c3ccccc3)(c3cccc(-c4ccccn4)c3)c3ccccc32)c2ncccc21.[2H]c1c([2H])c([2H])c2c(c1[2H])C1=C(c3ccccc3N2c2ccc3ncc(-c4ccccc4)cc3n2)c2cc(-c3ccccc3)ncc2C1(C)C.c1cc(-c2nccc3ccccc23)cc(-n2c3c(c4ccccc42)-c2cnccc2N(c2ccc4ccccc4c2)c2ccccc2-3)c1.c1ccc(-c2nc(-c3cc4c(cn3)Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccc3)nc3ccccc23)cc1
• InChI: InChI=1S/C44H28N4.C42H30N4.C40H30N2.C39H24N4O/c1-2-12-31-26-34(21-20-29(31)10-1)47-40-19-8-6-17-37(40)44-42(38-28-45-24-23-41(38)47)36-16-5-7-18-39(36)48(44)33-14-9-13-32(27-33)43-35-15-4-3-11-30(35)22-25-46-43;1-42(2)33-26-44-35(28-15-7-4-8-16-28)24-32(33)40-30-17-9-11-19-37(30)46(38-20-12-10-18-31(38)41(40)42)39-22-21-34-36(45-39)23-29(25-43-34)27-13-5-3-6-14-27;1-39(2)34-22-13-25-42-38(34)36-30-18-6-8-20-32(30)40(28-15-4-3-5-16-28,33-21-9-7-19-31(33)37(36)39)29-17-12-14-27(26-29)35-23-10-11-24-41-35;1-3-13-25(14-4-1)37-27-17-7-10-20-31(27)41-39(42-37)32-23-30-35(24-40-32)44-34-22-12-9-19-29(34)38-36(30)28-18-8-11-21-33(28)43(38)26-15-5-2-6-16-26/h1-28H;3-26H,1-2H3;3-26H,1-2H3;1-24H/i;10D,12D,18D,20D
• InChIKey: MNKISYSGVGPVGV-DFUJBGPKSA-N
• XLogP: 40.74
• TPSA: 154.47 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.83
LogP ≤ 5	40.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 159617060) is 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1(C)C2=C(c3ccccc3C(c3ccccc3)(c3cccc(-c4ccccn4)c3)c3ccccc32)c2ncccc21.[2H]c1c([2H])c([2H])c2c(c1[2H])C1=C(c3ccccc3N2c2ccc3ncc(-c4ccccc4)cc3n2)c2cc(-c3ccccc3)ncc2C1(C)C.c1cc(-c2nccc3ccccc23)cc(-n2c3c(c4ccccc42)-c2cnccc2N(c2ccc4ccccc4c2)c2ccccc2-3)c1.c1ccc(-c2nc(-c3cc4c(cn3)Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccc3)nc3ccccc23)cc1.

What is the InChIKey of 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is MNKISYSGVGPVGV-DFUJBGPKSA-N. The full InChI is InChI=1S/C44H28N4.C42H30N4.C40H30N2.C39H24N4O/c1-2-12-31-26-34(21-20-29(31)10-1)47-40-19-8-6-17-37(40)44-42(38-28-45-24-23-41(38)47)36-16-5-7-18-39(36)48(44)33-14-9-13-32(27-33)43-35-15-4-3-11-30(35)22-25-46-43;1-42(2)33-26-44-35(28-15-7-4-8-16-28)24-32(33)40-30-17-9-11-19-37(30)46(38-20-12-10-18-31(38)41(40)42)39-22-21-34-36(45-39)23-29(25-43-34)27-13-5-3-6-14-27;1-39(2)34-22-13-25-42-38(34)36-30-18-6-8-20-32(30)40(28-15-4-3-5-16-28,33-21-9-7-19-31(33)37(36)39)29-17-12-14-27(26-29)35-23-10-11-24-41-35;1-3-13-25(14-4-1)37-27-17-7-10-20-31(27)41-39(42-37)32-23-30-35(24-40-32)44-34-22-12-9-19-29(34)38-36(30)28-18-8-11-21-33(28)43(38)26-15-5-2-6-16-26/h1-28H;3-26H,1-2H3;3-26H,1-2H3;1-24H/i;10D,12D,18D,20D;;.

What are the key properties of 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 2310.83 g/mol, XLogP of 40.74, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-(3-isoquinolin-1-ylphenyl)-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene;22-phenyl-12-(4-phenylquinazolin-2-yl)-8-oxa-11,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;3,4,5,6-tetradeuterio-22,22-dimethyl-18-phenyl-8-(7-phenyl-1,5-naphthyridin-2-yl)-8,19-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 159617060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).