11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene

C122H72F12N16O2S2 — CID 159378966

IUPAC11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)n4c5ccc(C(F)(F)F)cc5nc34)c3nc4cc(C)ccc4n23)cc1.Cc1ccc2c(c1)nc1c3c(-c4ccccc4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccccc3)n21.Cc1ccc2c(c1)nc1c3c(-c4ccco4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccco3)n21.Cc1ccc2c(c1)nc1c3c(-c4cccs4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3cccs3)n21
InChIInChI=1S/C34H23F3N4.C32H19F3N4.C28H15F3N4O2.C28H15F3N4S2/c1-18-4-9-21(10-5-18)30-29-28(32-38-24-16-20(3)8-14-26(24)40(30)32)31(22-11-6-19(2)7-12-22)41-27-15-13-23(34(35,36)37)17-25(27)39-33(29)41;1-18-12-14-24-22(16-18)36-30-26-27(28(38(24)30)19-8-4-2-5-9-19)31-37-23-17-21(32(33,34)35)13-15-25(23)39(31)29(26)20-10-6-3-7-11-20;2*1-14-6-8-18-16(12-14)32-26-22-23(24(34(18)26)20-4-2-10-36-20)27-33-17-13-15(28(29,30)31)7-9-19(17)35(27)25(22)21-5-3-11-37-21/h4-17H,1-3H3;2-17H,1H3;2*2-13H,1H3
InChIKeyLKQZTJRAZXSUJJ-UHFFFAOYSA-N
MW2086.14 g/mol
LogP34.09
Rot. Bonds8

About 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene

11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene (PubChem CID 159378966) has the molecular formula C122H72F12N16O2S2 and a molecular weight of 2086.14 g/mol. Its IUPAC name is 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene
PubChem CID159378966
Molecular FormulaC122H72F12N16O2S2
Molecular Weight2086.14 g/mol
Exact Mass2084.53
IUPAC Name11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)cc4)n4c5ccc(C(F)(F)F)cc5nc34)c3nc4cc(C)ccc4n23)cc1.Cc1ccc2c(c1)nc1c3c(-c4ccccc4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccccc3)n21.Cc1ccc2c(c1)nc1c3c(-c4ccco4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccco3)n21.Cc1ccc2c(c1)nc1c3c(-c4cccs4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3cccs3)n21
InChIInChI=1S/C34H23F3N4.C32H19F3N4.C28H15F3N4O2.C28H15F3N4S2/c1-18-4-9-21(10-5-18)30-29-28(32-38-24-16-20(3)8-14-26(24)40(30)32)31(22-11-6-19(2)7-12-22)41-27-15-13-23(34(35,36)37)17-25(27)39-33(29)41;1-18-12-14-24-22(16-18)36-30-26-27(28(38(24)30)19-8-4-2-5-9-19)31-37-23-17-21(32(33,34)35)13-15-25(23)39(31)29(26)20-10-6-3-7-11-20;2*1-14-6-8-18-16(12-14)32-26-22-23(24(34(18)26)20-4-2-10-36-20)27-33-17-13-15(28(29,30)31)7-9-19(17)35(27)25(22)21-5-3-11-37-21/h4-17H,1-3H3;2-17H,1H3;2*2-13H,1H3
InChIKeyLKQZTJRAZXSUJJ-UHFFFAOYSA-N
XLogP34.09
TPSA164.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.14
LogP ≤ 534.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene?
The IUPAC name of 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene (CID 159378966) is 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene?
The canonical SMILES for 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene is Cc1ccc(-c2c3c(c(-c4ccc(C)cc4)n4c5ccc(C(F)(F)F)cc5nc34)c3nc4cc(C)ccc4n23)cc1.Cc1ccc2c(c1)nc1c3c(-c4ccccc4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccccc3)n21.Cc1ccc2c(c1)nc1c3c(-c4ccco4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3ccco3)n21.Cc1ccc2c(c1)nc1c3c(-c4cccs4)n4c5ccc(C(F)(F)F)cc5nc4c3c(-c3cccs3)n21.
What is the InChIKey of 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene?
The InChIKey is LKQZTJRAZXSUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F3N4.C32H19F3N4.C28H15F3N4O2.C28H15F3N4S2/c1-18-4-9-21(10-5-18)30-29-28(32-38-24-16-20(3)8-14-26(24)40(30)32)31(22-11-6-19(2)7-12-22)41-27-15-13-23(34(35,36)37)17-25(27)39-33(29)41;1-18-12-14-24-22(16-18)36-30-26-27(28(38(24)30)19-8-4-2-5-9-19)31-37-23-17-21(32(33,34)35)13-15-25(23)39(31)29(26)20-10-6-3-7-11-20;2*1-14-6-8-18-16(12-14)32-26-22-23(24(34(18)26)20-4-2-10-36-20)27-33-17-13-15(28(29,30)31)7-9-19(17)35(27)25(22)21-5-3-11-37-21/h4-17H,1-3H3;2-17H,1H3;2*2-13H,1H3.
What are the key properties of 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene?
11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene has a molecular weight of 2086.14 g/mol, XLogP of 34.09, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(furan-2-yl)-6-methyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-bis(4-methylphenyl)-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-diphenyl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene;6-methyl-11,22-dithiophen-2-yl-17-(trifluoromethyl)-3,10,14,21-tetrazahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(22),2,4(9),5,7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 159378966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).