6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane

C44H39BN4S — CID 156855200

About 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane

6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane (PubChem CID 156855200) has the molecular formula C44H39BN4S and a molecular weight of 666.70 g/mol. Its IUPAC name is 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane.

Molecular Properties

• Compound Name: 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
• PubChem CID: 156855200
• Molecular Formula: C44H39BN4S
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.30
• IUPAC Name: 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane
• SMILES: CC.CC(C)(C)c1c2ccccc2n2c3ccc4c5c3n(c12)-c1cccc2c1B5c1c(ccc3c1n-2c1c(C(C)(C)C)c2ccccc2n31)S4
• InChI: InChI=1S/C42H33BN4S.C2H6/c1-41(2,3)32-22-12-7-9-14-24(22)44-28-18-20-30-35-37(28)46(39(32)44)26-16-11-17-27-34(26)43(35)36-31(48-30)21-19-29-38(36)47(27)40-33(42(4,5)6)23-13-8-10-15-25(23)45(29)40;1-2/h7-21H,1-6H3;1-2H3
• InChIKey: VAWCJYNYJHAJGD-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 18.68 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane?

The IUPAC name of 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane (CID 156855200) is 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane.

What is the SMILES notation for 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane?

The canonical SMILES for 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane is CC.CC(C)(C)c1c2ccccc2n2c3ccc4c5c3n(c12)-c1cccc2c1B5c1c(ccc3c1n-2c1c(C(C)(C)C)c2ccccc2n31)S4.

What is the InChIKey of 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane?

The InChIKey is VAWCJYNYJHAJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN4S.C2H6/c1-41(2,3)32-22-12-7-9-14-24(22)44-28-18-20-30-35-37(28)46(39(32)44)26-16-11-17-27-34(26)43(35)36-31(48-30)21-19-29-38(36)47(27)40-33(42(4,5)6)23-13-8-10-15-25(23)45(29)40;1-2/h7-21H,1-6H3;1-2H3.

What are the key properties of 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane?

6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane has a molecular weight of 666.70 g/mol, XLogP of 9.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,30-ditert-butyl-18-thia-4,13,23,32-tetraza-1-boradodecacyclo[20.16.2.02,17.03,14.04,37.05,13.07,12.019,39.023,31.024,29.032,40.033,38]tetraconta-2(17),3(14),5,7,9,11,15,19(39),20,22(40),24,26,28,30,33,35,37-heptadecaene;ethane is sourced from PubChem (CID 156855200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).