2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene

C196H126F4N14O2S2 — CID 157195067

About 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene

2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene (PubChem CID 157195067) has the molecular formula C196H126F4N14O2S2 and a molecular weight of 2849.39 g/mol. Its IUPAC name is 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene.

Molecular Properties

• Compound Name: 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene
• PubChem CID: 157195067
• Molecular Formula: C196H126F4N14O2S2
• Molecular Weight: 2849.39 g/mol
• Exact Mass: 2846.96
• IUPAC Name: 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene
• SMILES: COc1ccc(-n2c3ccc4cc(-c5cccnc5)cc(c4c3)n(-c3ccc(OC)cc3)c3ccc4cc(-c5cccnc5)cc2c4c3)cc1.Fc1cc(F)cc(-n2c3ccc4c(-c5cccc6c5sc5ccccc56)ccc(c4c3)n(-c3cc(F)cc(F)c3)c3ccc4c(-c5cccc6c5sc5ccccc56)ccc2c4c3)c1.c1ccc(-c2cc3ccc4cc3c(c2)n(-c2ccccc2)c2ccc3cc(-c5ccccc5)cc(c3c2)n4-c2ccccc2)cc1.c1ccc(-n2c3ccc4c(-c5cccc(-c6cccnc6)n5)ccc(c4c3)n(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccnc6)n5)ccc2c4c3)cc1
• InChI: InChI=1S/C56H30F4N2S2.C52H34N6.C44H32N4O2.C44H30N2/c57-31-23-32(58)26-37(25-31)61-36-16-18-42-40(46-10-6-12-48-44-8-2-4-14-54(44)64-56(46)48)20-22-52(50(42)30-36)62(38-27-33(59)24-34(60)28-38)35-15-17-41-39(19-21-51(61)49(41)29-35)45-9-5-11-47-43-7-1-3-13-53(43)63-55(45)47;1-3-13-37(14-4-1)57-39-21-23-42-44(50-20-8-18-48(56-50)36-12-10-30-54-34-36)26-28-52(46(42)31-39)58(38-15-5-2-6-16-38)40-22-24-41-43(25-27-51(57)45(41)32-40)49-19-7-17-47(55-49)35-11-9-29-53-33-35;1-49-39-15-11-35(12-16-39)47-37-9-7-30-22-34(32-6-4-20-46-28-32)24-44(42(30)25-37)48(36-13-17-40(50-2)18-14-36)38-10-8-29-21-33(23-43(47)41(29)26-38)31-5-3-19-45-27-31;1-5-13-31(14-6-1)35-25-33-21-23-40-29-41(33)43(27-35)45(37-17-9-3-10-18-37)39-24-22-34-26-36(32-15-7-2-8-16-32)28-44(42(34)30-39)46(40)38-19-11-4-12-20-38/h1-30H;1-34H;3-28H,1-2H3;1-30H
• InChIKey: AQDMFAGLDOQEQJ-UHFFFAOYSA-N
• XLogP: 52.12
• TPSA: 135.24 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2849.39
LogP ≤ 5	52.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene?

The IUPAC name of 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene (CID 157195067) is 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene.

What is the SMILES notation for 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene?

The canonical SMILES for 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene is COc1ccc(-n2c3ccc4cc(-c5cccnc5)cc(c4c3)n(-c3ccc(OC)cc3)c3ccc4cc(-c5cccnc5)cc2c4c3)cc1.Fc1cc(F)cc(-n2c3ccc4c(-c5cccc6c5sc5ccccc56)ccc(c4c3)n(-c3cc(F)cc(F)c3)c3ccc4c(-c5cccc6c5sc5ccccc56)ccc2c4c3)c1.c1ccc(-c2cc3ccc4cc3c(c2)n(-c2ccccc2)c2ccc3cc(-c5ccccc5)cc(c3c2)n4-c2ccccc2)cc1.c1ccc(-n2c3ccc4c(-c5cccc(-c6cccnc6)n5)ccc(c4c3)n(-c3ccccc3)c3ccc4c(-c5cccc(-c6cccnc6)n5)ccc2c4c3)cc1.

What is the InChIKey of 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene?

The InChIKey is AQDMFAGLDOQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30F4N2S2.C52H34N6.C44H32N4O2.C44H30N2/c57-31-23-32(58)26-37(25-31)61-36-16-18-42-40(46-10-6-12-48-44-8-2-4-14-54(44)64-56(46)48)20-22-52(50(42)30-36)62(38-27-33(59)24-34(60)28-38)35-15-17-41-39(19-21-51(61)49(41)29-35)45-9-5-11-47-43-7-1-3-13-53(43)63-55(45)47;1-3-13-37(14-4-1)57-39-21-23-42-44(50-20-8-18-48(56-50)36-12-10-30-54-34-36)26-28-52(46(42)31-39)58(38-15-5-2-6-16-38)40-22-24-41-43(25-27-51(57)45(41)32-40)49-19-7-17-47(55-49)35-11-9-29-53-33-35;1-49-39-15-11-35(12-16-39)47-37-9-7-30-22-34(32-6-4-20-46-28-32)24-44(42(30)25-37)48(36-13-17-40(50-2)18-14-36)38-10-8-29-21-33(23-43(47)41(29)26-38)31-5-3-19-45-27-31;1-5-13-31(14-6-1)35-25-33-21-23-40-29-41(33)43(27-35)45(37-17-9-3-10-18-37)39-24-22-34-26-36(32-15-7-2-8-16-32)28-44(42(34)30-39)46(40)38-19-11-4-12-20-38/h1-30H;1-34H;3-28H,1-2H3;1-30H.

What are the key properties of 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene?

2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene has a molecular weight of 2849.39 g/mol, XLogP of 52.12, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11-bis(4-methoxyphenyl)-8,17-dipyridin-3-yl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;7,16-di(dibenzothiophen-4-yl)-2,11-bis(3,5-difluorophenyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,11-diphenyl-7,16-bis(6-pyridin-3-yl-2-pyridinyl)-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene;2,8,11,17-tetraphenyl-2,11-diazapentacyclo[10.6.2.23,6.05,10.015,19]docosa-1(19),3,5(10),6,8,12(20),13,15,17,21-decaene is sourced from PubChem (CID 157195067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).