11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone

C98H122B4N2O12 — CID 140677752

About 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone

11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone (PubChem CID 140677752) has the molecular formula C98H122B4N2O12 and a molecular weight of 1563.30 g/mol. Its IUPAC name is 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone.

Molecular Properties

• Compound Name: 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
• PubChem CID: 140677752
• Molecular Formula: C98H122B4N2O12
• Molecular Weight: 1563.30 g/mol
• Exact Mass: 1562.94
• IUPAC Name: 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
• SMILES: CCCCCCCC(CCCCCCC)N1C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cc3c4ccc5c6ccc7c8cc(B9OC(C)(C)C(C)(C)O9)c9c%10c(c(B%11OC(C)(C)C(C)(C)O%11)cc(c%11ccc(c%12ccc(c%13cc(B%14OC(C)(C)C(C)(C)O%14)c(c2c3%13)C1=O)c4c5%12)c6c7%11)c%108)C(=O)N(C(CCCCCCC)CCCCCCC)C9=O
• InChI: InChI=1S/C98H122B4N2O12/c1-21-25-29-33-37-41-57(42-38-34-30-26-22-2)103-87(105)81-71(99-109-91(5,6)92(7,8)110-99)53-67-63-49-45-59-61-47-51-65-69-55-73(101-113-95(13,14)96(15,16)114-101)83-86-80(69)70(56-74(102-115-97(17,18)98(19,20)116-102)84(86)90(108)104(89(83)107)58(43-39-35-31-27-23-3)44-40-36-32-28-24-4)66-52-48-62(76(61)78(65)66)60-46-50-64(77(63)75(59)60)68-54-72(82(88(103)106)85(81)79(67)68)100-111-93(9,10)94(11,12)112-100/h45-58H,21-44H2,1-20H3
• InChIKey: XERRVQPMJZLYND-UHFFFAOYSA-N
• XLogP: 22.10
• TPSA: 148.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.30
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone?

The IUPAC name of 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone (CID 140677752) is 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone.

What is the SMILES notation for 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone?

The canonical SMILES for 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone is CCCCCCCC(CCCCCCC)N1C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cc3c4ccc5c6ccc7c8cc(B9OC(C)(C)C(C)(C)O9)c9c%10c(c(B%11OC(C)(C)C(C)(C)O%11)cc(c%11ccc(c%12ccc(c%13cc(B%14OC(C)(C)C(C)(C)O%14)c(c2c3%13)C1=O)c4c5%12)c6c7%11)c%108)C(=O)N(C(CCCCCCC)CCCCCCC)C9=O.

What is the InChIKey of 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone?

The InChIKey is XERRVQPMJZLYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H122B4N2O12/c1-21-25-29-33-37-41-57(42-38-34-30-26-22-2)103-87(105)81-71(99-109-91(5,6)92(7,8)110-99)53-67-63-49-45-59-61-47-51-65-69-55-73(101-113-95(13,14)96(15,16)114-101)83-86-80(69)70(56-74(102-115-97(17,18)98(19,20)116-102)84(86)90(108)104(89(83)107)58(43-39-35-31-27-23-3)44-40-36-32-28-24-4)66-52-48-62(76(61)78(65)66)60-46-50-64(77(63)75(59)60)68-54-72(82(88(103)106)85(81)79(67)68)100-111-93(9,10)94(11,12)112-100/h45-58H,21-44H2,1-20H3.

What are the key properties of 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone?

11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone has a molecular weight of 1563.30 g/mol, XLogP of 22.10, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11,30-di(pentadecan-8-yl)-14,33,41,43-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone is sourced from PubChem (CID 140677752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).