bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone

C113H100Cl2N10O12 — CID 139122946

About bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone

bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone (PubChem CID 139122946) has the molecular formula C113H100Cl2N10O12 and a molecular weight of 1861.01 g/mol. Its IUPAC name is bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone.

Molecular Properties

• Compound Name: bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone
• PubChem CID: 139122946
• Molecular Formula: C113H100Cl2N10O12
• Molecular Weight: 1861.01 g/mol
• Exact Mass: 1858.69
• IUPAC Name: bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone
• SMILES: CC#N.CC#N.CCCCCCC1c2cc3c4cc2Oc2nc5c(-c6ccccn6)ccc(-c6ccccn6)c5nc2Oc2cc5c(cc21)[C@H](CCCCCC)c1cc2c(cc1OC1=C(O5)C(=O)c5ccccc5C1=O)Oc1nc5c(-c6ccccn6)ccc(-c6ccccn6)c5nc1Oc1cc(c(cc1C2CCCCCC)[C@H]3CCCCCC)OC1=C(O4)C(=O)c2ccccc2C1=O.ClCCl
• InChI: InChI=1S/C108H92N8O12.2C2H3N.CH2Cl2/c1-5-9-13-17-33-61-73-53-77-63(35-19-15-11-7-3)79-55-75-62(34-18-14-10-6-2)76-56-80-64(36-20-16-12-8-4)78-54-74(61)86-58-90(78)126-106-108(116-96-72(84-44-28-32-52-112-84)48-46-70(94(96)114-106)82-42-26-30-50-110-82)128-92(80)60-88(76)124-104-100(120)68-40-24-23-39-67(68)99(119)103(104)123-87(75)59-91(79)127-107-105(125-89(77)57-85(73)121-101-97(117)65-37-21-22-38-66(65)98(118)102(101)122-86)113-93-69(81-41-25-29-49-109-81)45-47-71(95(93)115-107)83-43-27-31-51-111-83;2*1-2-3;2-1-3/h21-32,37-64H,5-20,33-36H2,1-4H3;2*1H3;1H2/t61-,62-,63?,64?
• InChIKey: SDDFKCBTBKOGIB-PYMOZIBFSA-N
• XLogP: 28.94
• TPSA: 292.82 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.01
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone?

The IUPAC name of bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone (CID 139122946) is bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone.

What is the SMILES notation for bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone?

The canonical SMILES for bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone is CC#N.CC#N.CCCCCCC1c2cc3c4cc2Oc2nc5c(-c6ccccn6)ccc(-c6ccccn6)c5nc2Oc2cc5c(cc21)[C@H](CCCCCC)c1cc2c(cc1OC1=C(O5)C(=O)c5ccccc5C1=O)Oc1nc5c(-c6ccccn6)ccc(-c6ccccn6)c5nc1Oc1cc(c(cc1C2CCCCCC)[C@H]3CCCCCC)OC1=C(O4)C(=O)c2ccccc2C1=O.ClCCl.

What is the InChIKey of bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone?

The InChIKey is SDDFKCBTBKOGIB-PYMOZIBFSA-N. The full InChI is InChI=1S/C108H92N8O12.2C2H3N.CH2Cl2/c1-5-9-13-17-33-61-73-53-77-63(35-19-15-11-7-3)79-55-75-62(34-18-14-10-6-2)76-56-80-64(36-20-16-12-8-4)78-54-74(61)86-58-90(78)126-106-108(116-96-72(84-44-28-32-52-112-84)48-46-70(94(96)114-106)82-42-26-30-50-110-82)128-92(80)60-88(76)124-104-100(120)68-40-24-23-39-67(68)99(119)103(104)123-87(75)59-91(79)127-107-105(125-89(77)57-85(73)121-101-97(117)65-37-21-22-38-66(65)98(118)102(101)122-86)113-93-69(81-41-25-29-49-109-81)45-47-71(95(93)115-107)83-43-27-31-51-111-83;2*1-2-3;2-1-3/h21-32,37-64H,5-20,33-36H2,1-4H3;2*1H3;1H2/t61-,62-,63?,64?;;;.

What are the key properties of bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone?

bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone has a molecular weight of 1861.01 g/mol, XLogP of 28.94, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);dichloromethane;61,65,69,73-tetrahexyl-6,9,36,39-tetrapyridin-2-yl-2,13,17,28,32,43,47,58-octaoxa-4,11,34,41-tetrazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(74),3,5,7,9,11,14(72),15,18(27),20,22,24,29,31(66),33,35,37,39,41,44(64),45,48(57),50,52,54,59(75),60(76),62,67,70-triacontaene-19,26,49,56-tetrone is sourced from PubChem (CID 139122946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).