5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene

C50H39BN2OS — CID 174125287

About 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene

5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene (PubChem CID 174125287) has the molecular formula C50H39BN2OS and a molecular weight of 726.75 g/mol. Its IUPAC name is 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene
• PubChem CID: 174125287
• Molecular Formula: C50H39BN2OS
• Molecular Weight: 726.75 g/mol
• Exact Mass: 726.29
• IUPAC Name: 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5ccc(c3c54)-c3c2ccc2ccccc32)sc2ccccc26)cc1
• InChI: InChI=1S/C50H39BN2OS/c1-49(2,3)29-16-19-31(20-17-29)53-39-23-15-28-11-7-8-12-32(28)44(39)35-22-21-34-36-27-43-37(33-13-9-10-14-42(33)55-43)26-40(36)52-46(34)45(35)51(53)48-47(52)38-25-30(50(4,5)6)18-24-41(38)54-48/h7-27H,1-6H3
• InChIKey: CARBSEJAMLEZRV-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.75
LogP ≤ 5	12.88
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 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene?

The IUPAC name of 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene (CID 174125287) is 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene.

What is the SMILES notation for 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene?

The canonical SMILES for 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(C(C)(C)C)cc5c4-n4c5cc6c(cc5c5ccc(c3c54)-c3c2ccc2ccccc32)sc2ccccc26)cc1.

What is the InChIKey of 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene?

The InChIKey is CARBSEJAMLEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39BN2OS/c1-49(2,3)29-16-19-31(20-17-29)53-39-23-15-28-11-7-8-12-32(28)44(39)35-22-21-34-36-27-43-37(33-13-9-10-14-42(33)55-43)26-40(36)52-46(34)45(35)51(53)48-47(52)38-25-30(50(4,5)6)18-24-41(38)54-48/h7-27H,1-6H3.

What are the key properties of 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene?

5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene has a molecular weight of 726.75 g/mol, XLogP of 12.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-12-(4-tert-butylphenyl)-9-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.03,8.011,41.013,22.016,21.026,40.027,39.029,37.031,36]hentetraconta-2(10),3(8),4,6,13(22),14,16,18,20,23(41),24,26(40),27(39),28,31,33,35,37-octadecaene is sourced from PubChem (CID 174125287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).