1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane

C184H164B4 — CID 158675570

About 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane

1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane (PubChem CID 158675570) has the molecular formula C184H164B4 and a molecular weight of 2418.58 g/mol. Its IUPAC name is 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane.

Molecular Properties

• Compound Name: 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane
• PubChem CID: 158675570
• Molecular Formula: C184H164B4
• Molecular Weight: 2418.58 g/mol
• Exact Mass: 2417.32
• IUPAC Name: 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1c-2cc2c3c(cccc13)-c1cccc3c1B2c1cc2c(c4cccc-3c14)Cc1ccccc1-2.c1ccc2c(c1)Cc1c-2cc2c3c(cccc13)B1c3c-2cccc3-c2cc3c(c4cccc1c24)Cc1ccccc1-3.c1ccc2c(c1)Cc1cc3c4c(cccc4c1-2)-c1cccc2c1B3c1cc3c(c4cccc-2c14)-c1ccccc1C3.c1ccc2c(c1)Cc1cc3c4c(cccc4c1-2)B1c2c-3cccc2-c2cc3c(c4cccc1c24)-c1ccccc1C3
• InChI: InChI=1S/4C40H23B.12C2H6/c1-3-10-24-22(8-1)18-30-26-12-6-16-36-38(26)34(20-32(24)30)28-14-5-15-29-35-21-33-25-11-4-2-9-23(25)19-31(33)27-13-7-17-37(39(27)35)41(36)40(28)29;1-3-10-26-22(8-1)18-24-20-34-38-28(12-5-16-32(38)36(24)26)30-14-7-15-31-29-13-6-17-33-37-25(19-23-9-2-4-11-27(23)37)21-35(39(29)33)41(34)40(30)31;1-3-10-24-22(8-1)18-32-28-14-5-12-26-30-16-7-17-31-27-13-6-15-29-33-19-23-9-2-4-11-25(23)35(33)21-37(39(27)29)41(40(30)31)36(38(26)28)20-34(24)32;1-3-10-26-22(8-1)18-24-20-32-28-12-5-13-29-33-21-25-19-23-9-2-4-11-27(23)37(25)31-15-7-17-35(39(31)33)41(40(28)29)34-16-6-14-30(36(24)26)38(32)34;12*1-2/h4*1-17,20-21H,18-19H2;12*1-2H3
• InChIKey: IELZMDDNHKRNEC-UHFFFAOYSA-N
• XLogP: 42.76
• TPSA: 0.00 Ų
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2418.58
LogP ≤ 5	42.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane?

The IUPAC name of 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane (CID 158675570) is 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane.

What is the SMILES notation for 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane?

The canonical SMILES for 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1c-2cc2c3c(cccc13)-c1cccc3c1B2c1cc2c(c4cccc-3c14)Cc1ccccc1-2.c1ccc2c(c1)Cc1c-2cc2c3c(cccc13)B1c3c-2cccc3-c2cc3c(c4cccc1c24)Cc1ccccc1-3.c1ccc2c(c1)Cc1cc3c4c(cccc4c1-2)-c1cccc2c1B3c1cc3c(c4cccc-2c14)-c1ccccc1C3.c1ccc2c(c1)Cc1cc3c4c(cccc4c1-2)B1c2c-3cccc2-c2cc3c(c4cccc1c24)-c1ccccc1C3.

What is the InChIKey of 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane?

The InChIKey is IELZMDDNHKRNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C40H23B.12C2H6/c1-3-10-24-22(8-1)18-30-26-12-6-16-36-38(26)34(20-32(24)30)28-14-5-15-29-35-21-33-25-11-4-2-9-23(25)19-31(33)27-13-7-17-37(39(27)35)41(36)40(28)29;1-3-10-26-22(8-1)18-24-20-34-38-28(12-5-16-32(38)36(24)26)30-14-7-15-31-29-13-6-17-33-37-25(19-23-9-2-4-11-27(23)37)21-35(39(29)33)41(34)40(30)31;1-3-10-24-22(8-1)18-32-28-14-5-12-26-30-16-7-17-31-27-13-6-15-29-33-19-23-9-2-4-11-25(23)35(33)21-37(39(27)29)41(40(30)31)36(38(26)28)20-34(24)32;1-3-10-26-22(8-1)18-24-20-32-28-12-5-13-29-33-21-25-19-23-9-2-4-11-27(23)37(25)31-15-7-17-35(39(31)33)41(40(28)29)34-16-6-14-30(36(24)26)38(32)34;12*1-2/h4*1-17,20-21H,18-19H2;12*1-2H3.

What are the key properties of 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane?

1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane has a molecular weight of 2418.58 g/mol, XLogP of 42.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-boraundecacyclo[20.16.1.12,6.123,34.07,15.08,13.018,39.025,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,7(15),8,10,12,16,18(39),19,21,23,25(33),27,29,31,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,6.123,34.07,15.09,14.018,39.025,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7(15),9,11,13,16,18(39),19,21,23,25(33),26,28,30,34,36,38(40)-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.05,10.018,39.028,36.030,35.017,41.038,40]hentetraconta-2,4(12),5,7,9,13(41),14,16,18(39),19,21,23,25,27(40),28(36),30,32,34,37-nonadecaene;1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18(39),19,21,23,25,27(40),28(36),29,31,33,37-nonadecaene;ethane is sourced from PubChem (CID 158675570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).