41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene

C58H53BN2OS — CID 174129606

About 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene

41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene (PubChem CID 174129606) has the molecular formula C58H53BN2OS and a molecular weight of 836.95 g/mol. Its IUPAC name is 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene.

Molecular Properties

• Compound Name: 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene
• PubChem CID: 174129606
• Molecular Formula: C58H53BN2OS
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.40
• IUPAC Name: 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6c7ccccc7oc6c5c5ccc(c3c54)-c3cc4sc5cc6c(cc5c4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C58H53BN2OS/c1-55(2,3)32-15-18-34(19-16-32)61-47-29-41-40-28-42-43(58(9,10)26-25-57(42,7)8)31-50(40)63-49(41)30-39(47)36-20-21-38-51-46(24-22-37-35-13-11-12-14-48(35)62-54(37)51)60-45-23-17-33(56(4,5)6)27-44(45)59(61)52(36)53(38)60/h11-24,27-31H,25-26H2,1-10H3
• InChIKey: OSXQVJHZKJQAPU-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene?

The IUPAC name of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene (CID 174129606) is 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene.

What is the SMILES notation for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene?

The canonical SMILES for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6c7ccccc7oc6c5c5ccc(c3c54)-c3cc4sc5cc6c(cc5c4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene?

The InChIKey is OSXQVJHZKJQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53BN2OS/c1-55(2,3)32-15-18-34(19-16-32)61-47-29-41-40-28-42-43(58(9,10)26-25-57(42,7)8)31-50(40)63-49(41)30-39(47)36-20-21-38-51-46(24-22-37-35-13-11-12-14-48(35)62-54(37)51)60-45-23-17-33(56(4,5)6)27-44(45)59(61)52(36)53(38)60/h11-24,27-31H,25-26H2,1-10H3.

What are the key properties of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene?

41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene has a molecular weight of 836.95 g/mol, XLogP of 15.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12-tetramethyl-26-oxa-16-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.025,33.027,32.037,45.038,43]pentatetraconta-3(19),4,6,8(13),14,17,20(44),21,23(45),24(36),25(33),27,29,31,34,38(43),39,41-octadecaene is sourced from PubChem (CID 174129606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).