22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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

C233H163N19O2 — CID 159932700

IUPAC22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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
SMILESCC1(C)c2ccccc2-c2ccccc2-n2c1c(-c1ccc(-c3ccccn3)cc1)c1ccccc12.CC1(C)c2cccnc2C2c3ccccc3C(c3ccccc3)(c3cccc(-c4ccccn4)c3)c3ccccc3C21.[2H]c1c([2H])c([2H])c2c(c1[2H])C1=C(c3ccccc3N2c2ccc3ncc(-c4ccccc4)cc3n2)c2cc(-c3ccccc3)ncc2C1(C)C.c1ccc(-c2cccc(-c3cc(-c4ccccn4)cc(N4c5ccccc5-c5ccccc5-n5c4cc4ccccc45)c3)c2)nc1.c1ccc(-c2cnc(-c3c4n(c5ccccc35)-c3ccccc3-c3ccccc3O4)c(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3cc4c(cn3)Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C42H30N4.C42H28N4.C40H32N2.C39H24N4O.C36H23N3O.C34H26N2/c1-42(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;1-4-19-39-31(12-1)28-42-45(40-20-5-2-15-35(40)36-16-3-6-21-41(36)46(39)42)34-26-32(25-33(27-34)38-18-8-10-23-44-38)29-13-11-14-30(24-29)37-17-7-9-22-43-37;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;1-3-13-24(14-4-1)29-23-37-35(34(38-29)25-15-5-2-6-16-25)33-28-19-8-11-21-31(28)39-30-20-10-7-17-26(30)27-18-9-12-22-32(27)40-36(33)39;1-34(2)28-14-6-3-11-25(28)26-12-4-7-16-30(26)36-31-17-8-5-13-27(31)32(33(34)36)24-20-18-23(19-21-24)29-15-9-10-22-35-29/h3-26H,1-2H3;1-28H;3-26,36-37H,1-2H3;1-24H;1-23H;3-22H,1-2H3/i10D,12D,18D,20D;;;;;
InChIKeyNZVRLLIJDOHTQE-IRMPOROPSA-N
MW3265.02 g/mol
LogP57.91
Rot. Bonds18

About 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 159932700) has the molecular formula C233H163N19O2 and a molecular weight of 3265.02 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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 Name22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 CID159932700
Molecular FormulaC233H163N19O2
Molecular Weight3265.02 g/mol
Exact Mass3262.35
IUPAC Name22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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
SMILESCC1(C)c2ccccc2-c2ccccc2-n2c1c(-c1ccc(-c3ccccn3)cc1)c1ccccc12.CC1(C)c2cccnc2C2c3ccccc3C(c3ccccc3)(c3cccc(-c4ccccn4)c3)c3ccccc3C21.[2H]c1c([2H])c([2H])c2c(c1[2H])C1=C(c3ccccc3N2c2ccc3ncc(-c4ccccc4)cc3n2)c2cc(-c3ccccc3)ncc2C1(C)C.c1ccc(-c2cccc(-c3cc(-c4ccccn4)cc(N4c5ccccc5-c5ccccc5-n5c4cc4ccccc45)c3)c2)nc1.c1ccc(-c2cnc(-c3c4n(c5ccccc35)-c3ccccc3-c3ccccc3O4)c(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3cc4c(cn3)Oc3ccccc3-c3c-4c4ccccc4n3-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C42H30N4.C42H28N4.C40H32N2.C39H24N4O.C36H23N3O.C34H26N2/c1-42(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;1-4-19-39-31(12-1)28-42-45(40-20-5-2-15-35(40)36-16-3-6-21-41(36)46(39)42)34-26-32(25-33(27-34)38-18-8-10-23-44-38)29-13-11-14-30(24-29)37-17-7-9-22-43-37;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;1-3-13-24(14-4-1)29-23-37-35(34(38-29)25-15-5-2-6-16-25)33-28-19-8-11-21-31(28)39-30-20-10-7-17-26(30)27-18-9-12-22-32(27)40-36(33)39;1-34(2)28-14-6-3-11-25(28)26-12-4-7-16-30(26)36-31-17-8-5-13-27(31)32(33(34)36)24-20-18-23(19-21-24)29-15-9-10-22-35-29/h3-26H,1-2H3;1-28H;3-26,36-37H,1-2H3;1-24H;1-23H;3-22H,1-2H3/i10D,12D,18D,20D;;;;;
InChIKeyNZVRLLIJDOHTQE-IRMPOROPSA-N
XLogP57.91
TPSA212.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms254
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003265.02
LogP ≤ 557.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 with MolForge

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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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 159932700) is 22,22-dimethyl-8-phenyl-8-(3-pyridin-2-ylphenyl)-17-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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)c2ccccc2-c2ccccc2-n2c1c(-c1ccc(-c3ccccn3)cc1)c1ccccc12.CC1(C)c2cccnc2C2c3ccccc3C(c3ccccc3)(c3cccc(-c4ccccn4)c3)c3ccccc3C21.[2H]c1c([2H])c([2H])c2c(c1[2H])C1=C(c3ccccc3N2c2ccc3ncc(-c4ccccc4)cc3n2)c2cc(-c3ccccc3)ncc2C1(C)C.c1ccc(-c2cccc(-c3cc(-c4ccccn4)cc(N4c5ccccc5-c5ccccc5-n5c4cc4ccccc45)c3)c2)nc1.c1ccc(-c2cnc(-c3c4n(c5ccccc35)-c3ccccc3-c3ccccc3O4)c(-c3ccccc3)n2)cc1.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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 NZVRLLIJDOHTQE-IRMPOROPSA-N. The full InChI is InChI=1S/C42H30N4.C42H28N4.C40H32N2.C39H24N4O.C36H23N3O.C34H26N2/c1-42(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;1-4-19-39-31(12-1)28-42-45(40-20-5-2-15-35(40)36-16-3-6-21-41(36)46(39)42)34-26-32(25-33(27-34)38-18-8-10-23-44-38)29-13-11-14-30(24-29)37-17-7-9-22-43-37;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;1-3-13-24(14-4-1)29-23-37-35(34(38-29)25-15-5-2-6-16-25)33-28-19-8-11-21-31(28)39-30-20-10-7-17-26(30)27-18-9-12-22-32(27)40-36(33)39;1-34(2)28-14-6-3-11-25(28)26-12-4-7-16-30(26)36-31-17-8-5-13-27(31)32(33(34)36)24-20-18-23(19-21-24)29-15-9-10-22-35-29/h3-26H,1-2H3;1-28H;3-26,36-37H,1-2H3;1-24H;1-23H;3-22H,1-2H3/i10D,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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 3265.02 g/mol, XLogP of 57.91, 18 rotatable bonds, 0 hydrogen bond donors, and 21 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-2,4,6,9,11,13,16(21),17,19-nonaene;14,14-dimethyl-16-(4-pyridin-2-ylphenyl)-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;16-(3,5-diphenylpyrazin-2-yl)-14-oxa-1-azapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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;14-[3-pyridin-2-yl-5-(3-pyridin-2-ylphenyl)phenyl]-1,14-diazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-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 159932700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).