13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

C166H100N8O2S2 — CID 157164027

About 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene

13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 157164027) has the molecular formula C166H100N8O2S2 and a molecular weight of 2302.81 g/mol. Its IUPAC name is 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 157164027
• Molecular Formula: C166H100N8O2S2
• Molecular Weight: 2302.81 g/mol
• Exact Mass: 2300.74
• IUPAC Name: 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: CC1(C)c2c(ccc3ccccc23)-c2c1c1c3cc4ccccc4cc3n(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c1c1ccccc21.c1ccc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n(-c5ccc6c(c5)sc5ccccc56)c4c4ccccc4c32)cc1.c1ccc(-n2c3ccccc3c3c4sc5ccc6ccccc6c5c4c4ccccc4c32)cc1.c1ccc2c(c1)ccc1c2oc2c1c1ccccc1c1c2c2c3ccccc3ccc2n1-c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C48H32N4.C44H26N2S.C42H23NO2.C32H19NS/c1-48(2)45-33-16-6-5-13-29(33)21-22-36(45)43-34-17-7-8-18-35(34)47-44(46(43)48)37-25-30-14-3-4-15-31(30)26-42(37)52(47)32-27-40(38-19-9-11-23-49-38)51-41(28-32)39-20-10-12-24-50-39;1-2-14-29(15-3-1)45-37-20-10-8-19-35(37)41-42-36-24-27-12-4-5-13-28(27)25-38(36)46(44(42)34-18-7-6-17-33(34)43(41)45)30-22-23-32-31-16-9-11-21-39(31)47-40(32)26-30;1-3-12-26-24(10-1)21-23-33-37(26)38-39(43(33)34-18-9-17-31-28-14-7-8-19-35(28)44-41(31)34)30-16-6-5-15-29(30)36-32-22-20-25-11-2-4-13-27(25)40(32)45-42(36)38;1-2-11-21(12-3-1)33-26-17-9-8-16-25(26)30-31(33)24-15-7-6-14-23(24)29-28-22-13-5-4-10-20(22)18-19-27(28)34-32(29)30/h3-28H,1-2H3;1-26H;1-23H;1-19H
• InChIKey: AMRXRLHIGBUYCB-UHFFFAOYSA-N
• XLogP: 46.12
• TPSA: 89.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2302.81
LogP ≤ 5	46.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene (CID 157164027) is 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is CC1(C)c2c(ccc3ccccc23)-c2c1c1c3cc4ccccc4cc3n(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c1c1ccccc21.c1ccc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n(-c5ccc6c(c5)sc5ccccc56)c4c4ccccc4c32)cc1.c1ccc(-n2c3ccccc3c3c4sc5ccc6ccccc6c5c4c4ccccc4c32)cc1.c1ccc2c(c1)ccc1c2oc2c1c1ccccc1c1c2c2c3ccccc3ccc2n1-c1cccc2c1oc1ccccc12.

What is the InChIKey of 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is AMRXRLHIGBUYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4.C44H26N2S.C42H23NO2.C32H19NS/c1-48(2)45-33-16-6-5-13-29(33)21-22-36(45)43-34-17-7-8-18-35(34)47-44(46(43)48)37-25-30-14-3-4-15-31(30)26-42(37)52(47)32-27-40(38-19-9-11-23-49-38)51-41(28-32)39-20-10-12-24-50-39;1-2-14-29(15-3-1)45-37-20-10-8-19-35(37)41-42-36-24-27-12-4-5-13-28(27)25-38(36)46(44(42)34-18-7-6-17-33(34)43(41)45)30-22-23-32-31-16-9-11-21-39(31)47-40(32)26-30;1-3-12-26-24(10-1)21-23-33-37(26)38-39(43(33)34-18-9-17-31-28-14-7-8-19-35(28)44-41(31)34)30-16-6-5-15-29(30)36-32-22-20-25-11-2-4-13-27(25)40(32)45-42(36)38;1-2-11-21(12-3-1)33-26-17-9-8-16-25(26)30-31(33)24-15-7-6-14-23(24)29-28-22-13-5-4-10-20(22)18-19-27(28)34-32(29)30/h3-28H,1-2H3;1-26H;1-23H;1-19H.

What are the key properties of 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene?

13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2302.81 g/mol, XLogP of 46.12, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-dibenzofuran-4-yl-32-oxa-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.022,31.025,30]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,22(31),23,25,27,29-pentadecaene;18-dibenzothiophen-3-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene;13-(2,6-dipyridin-2-yl-4-pyridinyl)-32,32-dimethyl-13-azaoctacyclo[19.11.0.02,14.03,12.05,10.015,20.022,31.025,30]dotriaconta-1(21),2(14),3,5,7,9,11,15,17,19,22(31),23,25,27,29-pentadecaene;9-phenyl-28-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 157164027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).