41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene

C69H65BN2OS — CID 174131575

About 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene

41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene (PubChem CID 174131575) has the molecular formula C69H65BN2OS and a molecular weight of 981.17 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene.

Molecular Properties

• Compound Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
• PubChem CID: 174131575
• Molecular Formula: C69H65BN2OS
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.49
• IUPAC Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4sc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C69H65BN2OS/c1-65(2,3)42-22-25-44(26-23-42)72-58-38-53-47(48-36-54-55(37-52(48)69(53,11)12)68(9,10)30-29-67(54,7)8)34-49(58)50-35-51-45-20-16-17-21-61(45)74-64(51)63-62(50)70(72)56-39-60-41(28-31-73-60)32-59(56)71(63)57-27-24-43(66(4,5)6)33-46(57)40-18-14-13-15-19-40/h13-28,31-39H,29-30H2,1-12H3
• InChIKey: JMEFUYCPXVJANF-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	18.43
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-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

The IUPAC name of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene (CID 174131575) is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene.

What is the SMILES notation for 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

The canonical SMILES for 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5occc5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4sc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

The InChIKey is JMEFUYCPXVJANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN2OS/c1-65(2,3)42-22-25-44(26-23-42)72-58-38-53-47(48-36-54-55(37-52(48)69(53,11)12)68(9,10)30-29-67(54,7)8)34-49(58)50-35-51-45-20-16-17-21-61(45)74-64(51)63-62(50)70(72)56-39-60-41(28-31-73-60)32-59(56)71(63)57-27-24-43(66(4,5)6)33-46(57)40-18-14-13-15-19-40/h13-28,31-39H,29-30H2,1-12H3.

What are the key properties of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene has a molecular weight of 981.17 g/mol, XLogP of 18.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-5-oxa-14-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene is sourced from PubChem (CID 174131575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).