chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne

C106H74Cl18N4O8 — CID 139091498

About chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne

chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne (PubChem CID 139091498) has the molecular formula C106H74Cl18N4O8 and a molecular weight of 2169.93 g/mol. Its IUPAC name is chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne.

Molecular Properties

• Compound Name: chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne
• PubChem CID: 139091498
• Molecular Formula: C106H74Cl18N4O8
• Molecular Weight: 2169.93 g/mol
• Exact Mass: 2159.99
• IUPAC Name: chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne
• SMILES: COC12C#Cc3cccc(n3)C#CC3(OC)c4ccccc4C(OC)(C#Cc4cccc(n4)C#CC4(OC)c5ccccc5C(OC)(C#Cc5cccc(n5)C#CC5(OC)c6ccccc6C(OC)(C#Cc6cccc(n6)C#CC(OC)(c6ccccc61)c1ccccc12)c1ccccc15)c1ccccc14)c1ccccc13.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• InChI: InChI=1S/C100H68N4O8.6CHCl3/c1-105-93-61-53-69-29-25-30-70(101-69)55-63-95(107-3)81-41-13-15-43-83(81)97(109-5,84-44-16-14-42-82(84)95)65-57-73-33-27-34-74(103-73)59-67-99(111-7)89-49-21-23-51-91(89)100(112-8,92-52-24-22-50-90(92)99)68-60-76-36-28-35-75(104-76)58-66-98(110-6)87-47-19-17-45-85(87)96(108-4,86-46-18-20-48-88(86)98)64-56-72-32-26-31-71(102-72)54-62-94(106-2,79-39-11-9-37-77(79)93)80-40-12-10-38-78(80)93;6*2-1(3)4/h9-52H,1-8H3;6*1H
• InChIKey: VBXMBTNNDUHMAT-UHFFFAOYSA-N
• XLogP: 26.29
• TPSA: 125.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.93
LogP ≤ 5	26.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne?

The IUPAC name of chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne (CID 139091498) is chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne.

What is the SMILES notation for chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne?

The canonical SMILES for chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne is COC12C#Cc3cccc(n3)C#CC3(OC)c4ccccc4C(OC)(C#Cc4cccc(n4)C#CC4(OC)c5ccccc5C(OC)(C#Cc5cccc(n5)C#CC5(OC)c6ccccc6C(OC)(C#Cc6cccc(n6)C#CC(OC)(c6ccccc61)c1ccccc12)c1ccccc15)c1ccccc14)c1ccccc13.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.

What is the InChIKey of chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne?

The InChIKey is VBXMBTNNDUHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H68N4O8.6CHCl3/c1-105-93-61-53-69-29-25-30-70(101-69)55-63-95(107-3)81-41-13-15-43-83(81)97(109-5,84-44-16-14-42-82(84)95)65-57-73-33-27-34-74(103-73)59-67-99(111-7)89-49-21-23-51-91(89)100(112-8,92-52-24-22-50-90(92)99)68-60-76-36-28-35-75(104-76)58-66-98(110-6)87-47-19-17-45-85(87)96(108-4,86-46-18-20-48-88(86)98)64-56-72-32-26-31-71(102-72)54-62-94(106-2,79-39-11-9-37-77(79)93)80-40-12-10-38-78(80)93;6*2-1(3)4/h9-52H,1-8H3;6*1H.

What are the key properties of chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne?

chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne has a molecular weight of 2169.93 g/mol, XLogP of 26.29, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;1,11,18,28,35,45,52,62-octamethoxy-75,82,89,96-tetrazaheptadecacyclo[60.6.6.611,18.628,35.645,52.14,8.121,25.138,42.155,59.012,17.029,34.046,51.063,68.069,74.076,81.083,88.090,95]hexanonaconta-4(96),5,7,12,14,16,21(89),22,24,29,31,33,38,40,42(82),46,48,50,55,57,59(75),63,65,67,69,71,73,76,78,80,83,85,87,90,92,94-hexatriacontaen-2,9,19,26,36,43,53,60-octayne is sourced from PubChem (CID 139091498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).