tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

C170H205Cl12N3O8 — CID 139091972

About tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene

tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (PubChem CID 139091972) has the molecular formula C170H205Cl12N3O8 and a molecular weight of 2843.96 g/mol. Its IUPAC name is tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.

Molecular Properties

• Compound Name: tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
• PubChem CID: 139091972
• Molecular Formula: C170H205Cl12N3O8
• Molecular Weight: 2843.96 g/mol
• Exact Mass: 2836.20
• IUPAC Name: tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
• SMILES: CC#N.CC#N.CC#N.COc1c2cc(C(C)(C)C)cc1[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)C(c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)C2c1cc(C)ccc1C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• InChI: InChI=1S/C160H192O8.3C2H3N.4CHCl3/c1-89-49-57-97(9)113(65-89)137-121-73-105(153(17,18)19)75-123(145(121)161-41)138(114-66-90(2)50-58-98(114)10)125-77-107(155(23,24)25)79-127(147(125)163-43)140(116-68-92(4)52-60-100(116)12)129-81-109(157(29,30)31)83-131(149(129)165-45)142(118-70-94(6)54-62-102(118)14)133-85-111(159(35,36)37)87-135(151(133)167-47)144(120-72-96(8)56-64-104(120)16)136-88-112(160(38,39)40)86-134(152(136)168-48)143(119-71-95(7)55-63-103(119)15)132-84-110(158(32,33)34)82-130(150(132)166-46)141(117-69-93(5)53-61-101(117)13)128-80-108(156(26,27)28)78-126(148(128)164-44)139(115-67-91(3)51-59-99(115)11)124-76-106(154(20,21)22)74-122(137)146(124)162-42;3*1-2-3;4*2-1(3)4/h49-88,137-144H,1-48H3;3*1H3;4*1H/t137-,138-,139-,140?,141?,142+,143-,144+;;;;;;;/m1......./s1
• InChIKey: MZYWYHMLSIMFND-NQWFVHDUSA-N
• XLogP: 50.36
• TPSA: 145.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2843.96
LogP ≤ 5	50.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The IUPAC name of tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene (CID 139091972) is tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene.

What is the SMILES notation for tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The canonical SMILES for tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is CC#N.CC#N.CC#N.COc1c2cc(C(C)(C)C)cc1[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)C(c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)[C@H](c1cc(C)ccc1C)c1cc(C(C)(C)C)cc(c1OC)C2c1cc(C)ccc1C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.

What is the InChIKey of tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

The InChIKey is MZYWYHMLSIMFND-NQWFVHDUSA-N. The full InChI is InChI=1S/C160H192O8.3C2H3N.4CHCl3/c1-89-49-57-97(9)113(65-89)137-121-73-105(153(17,18)19)75-123(145(121)161-41)138(114-66-90(2)50-58-98(114)10)125-77-107(155(23,24)25)79-127(147(125)163-43)140(116-68-92(4)52-60-100(116)12)129-81-109(157(29,30)31)83-131(149(129)165-45)142(118-70-94(6)54-62-102(118)14)133-85-111(159(35,36)37)87-135(151(133)167-47)144(120-72-96(8)56-64-104(120)16)136-88-112(160(38,39)40)86-134(152(136)168-48)143(119-71-95(7)55-63-103(119)15)132-84-110(158(32,33)34)82-130(150(132)166-46)141(117-69-93(5)53-61-101(117)13)128-80-108(156(26,27)28)78-126(148(128)164-44)139(115-67-91(3)51-59-99(115)11)124-76-106(154(20,21)22)74-122(137)146(124)162-42;3*1-2-3;4*2-1(3)4/h49-88,137-144H,1-48H3;3*1H3;4*1H/t137-,138-,139-,140?,141?,142+,143-,144+;;;;;;;/m1......./s1.

What are the key properties of tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene?

tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene has a molecular weight of 2843.96 g/mol, XLogP of 50.36, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);chloroform;5,11,17,23,29,35,41,47-octatert-butyl-2,8,14,20,26,32,38,44-octakis(2,5-dimethylphenyl)-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene is sourced from PubChem (CID 139091972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).