bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium

C88H82B2N4O4 — CID 139046880

About bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium

bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium (PubChem CID 139046880) has the molecular formula C88H82B2N4O4 and a molecular weight of 1281.27 g/mol. Its IUPAC name is bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium
• PubChem CID: 139046880
• Molecular Formula: C88H82B2N4O4
• Molecular Weight: 1281.27 g/mol
• Exact Mass: 1280.65
• IUPAC Name: bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium
• SMILES: CCCCOc1ccc2c3c4c5c(ccc(OCCCC)c5cc13)-c1c3c5c(c6ccccc16)-c1ccc(OCCCC)c6cc7c(OCCCC)ccc8c7c(c16)[B-]5([n+]1ccc(C)cc1)c1c(c-2c2ccccc2c1-8)[B-]34[n+]1ccc(C)cc1.Cc1ccncc1.Cc1ccncc1
• InChI: InChI=1S/C76H68B2N2O4.2C6H7N/c1-7-11-39-81-59-27-23-51-63-47-19-15-16-20-48(47)65-53-25-29-61(83-41-13-9-3)57-44-58-62(84-42-14-10-4)30-26-54-66-50-22-18-17-21-49(50)64-52-24-28-60(82-40-12-8-2)56-43-55(59)67(51)71(68(52)56)77(79-35-31-45(5)32-36-79)73(63)75(65)78(76(66)74(64)77,72(69(53)57)70(54)58)80-37-33-46(6)34-38-80;2*1-6-2-4-7-5-3-6/h15-38,43-44H,7-14,39-42H2,1-6H3;2*2-5H,1H3
• InChIKey: ZSZCOXATZYJPFZ-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 70.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.27
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium?

The IUPAC name of bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium (CID 139046880) is bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium.

What is the SMILES notation for bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium?

The canonical SMILES for bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium is CCCCOc1ccc2c3c4c5c(ccc(OCCCC)c5cc13)-c1c3c5c(c6ccccc16)-c1ccc(OCCCC)c6cc7c(OCCCC)ccc8c7c(c16)[B-]5([n+]1ccc(C)cc1)c1c(c-2c2ccccc2c1-8)[B-]34[n+]1ccc(C)cc1.Cc1ccncc1.Cc1ccncc1.

What is the InChIKey of bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium?

The InChIKey is ZSZCOXATZYJPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68B2N2O4.2C6H7N/c1-7-11-39-81-59-27-23-51-63-47-19-15-16-20-48(47)65-53-25-29-61(83-41-13-9-3)57-44-58-62(84-42-14-10-4)30-26-54-66-50-22-18-17-21-49(50)64-52-24-28-60(82-40-12-8-2)56-43-55(59)67(51)71(68(52)56)77(79-35-31-45(5)32-36-79)73(63)75(65)78(76(66)74(64)77,72(69(53)57)70(54)58)80-37-33-46(6)34-38-80;2*1-6-2-4-7-5-3-6/h15-38,43-44H,7-14,39-42H2,1-6H3;2*2-5H,1H3.

What are the key properties of bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium?

bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium has a molecular weight of 1281.27 g/mol, XLogP of 16.56, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylpyridine);4-methyl-1-[19,25,40,44-tetrabutoxy-5-(4-methylpyridin-1-ium-1-yl)-2,5-diboranuidapentadecacyclo[35.11.1.120,24.02,7.03,36.04,29.05,22.06,15.08,47.09,14.016,21.023,28.030,35.041,49.043,48]pentaconta-1(49),3(36),4(29),6(15),7,9,11,13,16(21),17,19,22,24(50),25,27,30,32,34,37,39,41,43,45,47-tetracosaen-2-yl]pyridin-1-ium is sourced from PubChem (CID 139046880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).