N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

C180H102N4O8S6 — CID 164959601

About N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (PubChem CID 164959601) has the molecular formula C180H102N4O8S6 and a molecular weight of 2641.22 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
• PubChem CID: 164959601
• Molecular Formula: C180H102N4O8S6
• Molecular Weight: 2641.22 g/mol
• Exact Mass: 2638.60
• IUPAC Name: N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
• SMILES: c1ccc(-c2ccc(N(c3cccc4c3oc3c5ccccc5ccc43)c3cccc4c3sc3c4ccc4oc5ccccc5c43)cc2)cc1.c1ccc2c(-c3ccc(N(c4ccc5c(c4)oc4ccc6ccccc6c45)c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cccc2c1.c1ccc2c(c1)oc1cc(N(c3cccc4c3sc3c4ccc4oc5ccccc5c43)c3cccc4oc5ccccc5c34)ccc12.c1ccc2c(c1)oc1ccc3c4cccc(N(c5cccc6c5sc5ccccc56)c5cccc6c5sc5ccccc56)c4sc3c12
• InChI: InChI=1S/C50H29NO2S.C46H27NO2S.C42H23NO3S.C42H23NOS3/c1-3-12-35-30(9-1)11-7-15-36(35)32-19-22-33(23-20-32)51(34-24-25-41-46(29-34)53-44-27-21-31-10-2-4-13-37(31)47(41)44)42-17-8-16-38-39-26-28-45-48(50(39)54-49(38)42)40-14-5-6-18-43(40)52-45;1-2-10-28(11-3-1)29-20-23-31(24-21-29)47(38-17-8-15-33-34-25-22-30-12-4-5-13-32(30)43(34)49-44(33)38)39-18-9-16-35-36-26-27-41-42(46(36)50-45(35)39)37-14-6-7-19-40(37)48-41;1-4-15-33-25(9-1)26-20-19-24(23-38(26)46-33)43(31-13-8-18-36-39(31)29-10-2-5-16-34(29)44-36)32-14-7-12-27-28-21-22-37-40(42(28)47-41(27)32)30-11-3-6-17-35(30)45-37;1-4-19-34-30(12-1)38-35(44-34)23-22-29-28-15-9-18-33(41(28)47-42(29)38)43(31-16-7-13-26-24-10-2-5-20-36(24)45-39(26)31)32-17-8-14-27-25-11-3-6-21-37(25)46-40(27)32/h1-29H;1-27H;2*1-23H
• InChIKey: BQRDBMIKUVUNMH-UHFFFAOYSA-N
• XLogP: 56.82
• TPSA: 118.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2641.22
LogP ≤ 5	56.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The IUPAC name of N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (CID 164959601) is N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.

What is the SMILES notation for N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The canonical SMILES for N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is c1ccc(-c2ccc(N(c3cccc4c3oc3c5ccccc5ccc43)c3cccc4c3sc3c4ccc4oc5ccccc5c43)cc2)cc1.c1ccc2c(-c3ccc(N(c4ccc5c(c4)oc4ccc6ccccc6c45)c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cccc2c1.c1ccc2c(c1)oc1cc(N(c3cccc4c3sc3c4ccc4oc5ccccc5c43)c3cccc4oc5ccccc5c34)ccc12.c1ccc2c(c1)oc1ccc3c4cccc(N(c5cccc6c5sc5ccccc56)c5cccc6c5sc5ccccc56)c4sc3c12.

What is the InChIKey of N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

The InChIKey is BQRDBMIKUVUNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO2S.C46H27NO2S.C42H23NO3S.C42H23NOS3/c1-3-12-35-30(9-1)11-7-15-36(35)32-19-22-33(23-20-32)51(34-24-25-41-46(29-34)53-44-27-21-31-10-2-4-13-37(31)47(41)44)42-17-8-16-38-39-26-28-45-48(50(39)54-49(38)42)40-14-5-6-18-43(40)52-45;1-2-10-28(11-3-1)29-20-23-31(24-21-29)47(38-17-8-15-33-34-25-22-30-12-4-5-13-32(30)43(34)49-44(33)38)39-18-9-16-35-36-26-27-41-42(46(36)50-45(35)39)37-14-6-7-19-40(37)48-41;1-4-15-33-25(9-1)26-20-19-24(23-38(26)46-33)43(31-13-8-18-36-39(31)29-10-2-5-16-34(29)44-36)32-14-7-12-27-28-21-22-37-40(42(28)47-41(27)32)30-11-3-6-17-35(30)45-37;1-4-19-34-30(12-1)38-35(44-34)23-22-29-28-15-9-18-33(41(28)47-42(29)38)43(31-16-7-13-26-24-10-2-5-20-36(24)45-39(26)31)32-17-8-14-27-25-11-3-6-21-37(25)46-40(27)32/h1-29H;1-27H;2*1-23H.

What are the key properties of N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?

N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine has a molecular weight of 2641.22 g/mol, XLogP of 56.82, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-1-yl-N-dibenzofuran-3-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N,N-di(dibenzothiophen-4-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-9-yl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-naphtho[1,2-b][1]benzofuran-10-yl-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is sourced from PubChem (CID 164959601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).