8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene

C150H104N10O2S — CID 157474412

About 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene

8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene (PubChem CID 157474412) has the molecular formula C150H104N10O2S and a molecular weight of 2110.62 g/mol. Its IUPAC name is 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene.

Molecular Properties

• Compound Name: 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene
• PubChem CID: 157474412
• Molecular Formula: C150H104N10O2S
• Molecular Weight: 2110.62 g/mol
• Exact Mass: 2108.81
• IUPAC Name: 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene
• SMILES: CC1(C)c2ncccc2-c2ccc3occc3c2-c2nc(-c3ccccc3)cc(-c3ccccc3)c21.Cc1c(C)n(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c2ccc3c(c12)-c1cccnc1Sc1ccccc1-3.Cc1cccc(N2c3ccccc3C=Cc3cc4c(cc32)c2ccccc2n4-c2ccccc2)n1.c1ccc(-c2ccc3c(n2)-c2c(ccc4occc24)-c2ccccc2N3c2cc(-c3cccc4ccccc34)ccc2-c2ccccc2)cc1
• InChI: InChI=1S/C47H30N2O.C38H27N3S.C33H24N2O.C32H23N3/c1-3-12-32(13-4-1)37-23-22-34(36-20-11-17-31-14-7-8-18-35(31)36)30-44(37)49-42-21-10-9-19-38(42)39-24-27-45-40(28-29-50-45)46(39)47-43(49)26-25-41(48-47)33-15-5-2-6-16-33;1-24-25(2)41(28-22-32(26-12-5-3-6-13-26)40-33(23-28)27-14-7-4-8-15-27)34-20-19-30-29-16-9-10-18-35(29)42-38-31(17-11-21-39-38)37(30)36(24)34;1-33(2)30-26(21-10-5-3-6-11-21)20-27(22-12-7-4-8-13-22)35-31(30)29-23(24-14-9-18-34-32(24)33)15-16-28-25(29)17-19-36-28;1-22-10-9-17-32(33-22)35-28-15-7-5-11-23(28)18-19-24-20-31-27(21-30(24)35)26-14-6-8-16-29(26)34(31)25-12-3-2-4-13-25/h1-30H;3-23H,1-2H3;3-20H,1-2H3;2-21H,1H3
• InChIKey: BVKNGSISLCACPG-UHFFFAOYSA-N
• XLogP: 40.24
• TPSA: 119.96 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.62
LogP ≤ 5	40.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene?

The IUPAC name of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene (CID 157474412) is 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene.

What is the SMILES notation for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene?

The canonical SMILES for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene is CC1(C)c2ncccc2-c2ccc3occc3c2-c2nc(-c3ccccc3)cc(-c3ccccc3)c21.Cc1c(C)n(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)c2ccc3c(c12)-c1cccnc1Sc1ccccc1-3.Cc1cccc(N2c3ccccc3C=Cc3cc4c(cc32)c2ccccc2n4-c2ccccc2)n1.c1ccc(-c2ccc3c(n2)-c2c(ccc4occc24)-c2ccccc2N3c2cc(-c3cccc4ccccc34)ccc2-c2ccccc2)cc1.

What is the InChIKey of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene?

The InChIKey is BVKNGSISLCACPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O.C38H27N3S.C33H24N2O.C32H23N3/c1-3-12-32(13-4-1)37-23-22-34(36-20-11-17-31-14-7-8-18-35(31)36)30-44(37)49-42-21-10-9-19-38(42)39-24-27-45-40(28-29-50-45)46(39)47-43(49)26-25-41(48-47)33-15-5-2-6-16-33;1-24-25(2)41(28-22-32(26-12-5-3-6-13-26)40-33(23-28)27-14-7-4-8-15-27)34-20-19-30-29-16-9-10-18-35(29)42-38-31(17-11-21-39-38)37(30)36(24)34;1-33(2)30-26(21-10-5-3-6-11-21)20-27(22-12-7-4-8-13-22)35-31(30)29-23(24-14-9-18-34-32(24)33)15-16-28-25(29)17-19-36-28;1-22-10-9-17-32(33-22)35-28-15-7-5-11-23(28)18-19-24-20-31-27(21-30(24)35)26-14-6-8-16-29(26)34(31)25-12-3-2-4-13-25/h1-30H;3-23H,1-2H3;3-20H,1-2H3;2-21H,1H3.

What are the key properties of 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene?

8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene has a molecular weight of 2110.62 g/mol, XLogP of 40.24, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-dimethyl-10,12-diphenyl-19-oxa-6,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2(7),3,5,9(14),10,12,16(20),17,21-decaene;19-(2,6-diphenyl-4-pyridinyl)-17,18-dimethyl-8-thia-10,19-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene;22-(6-methyl-2-pyridinyl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene;8-(5-naphthalen-1-yl-2-phenylphenyl)-12-phenyl-19-oxa-8,13-diazapentacyclo[13.7.0.02,7.09,14.016,20]docosa-1(15),2,4,6,9(14),10,12,16(20),17,21-decaene is sourced from PubChem (CID 157474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).