41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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

C78H67BN2OS2 — CID 174132055

About 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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 174132055) has the molecular formula C78H67BN2OS2 and a molecular weight of 1123.35 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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: 174132055
• Molecular Formula: C78H67BN2OS2
• Molecular Weight: 1123.35 g/mol
• Exact Mass: 1122.48
• IUPAC Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C78H67BN2OS2/c1-75(2,3)49-30-33-51(34-31-49)81-64-45-69-55(56-41-60-61(43-67(56)83-69)78(9,10)37-36-77(60,7)8)39-54(64)57-40-58-52-28-20-21-29-66(52)82-73(58)72-71(57)79(81)62-44-68-59(70(47-24-16-12-17-25-47)74(84-68)48-26-18-13-19-27-48)42-65(62)80(72)63-35-32-50(76(4,5)6)38-53(63)46-22-14-11-15-23-46/h11-35,38-45H,36-37H2,1-10H3
• InChIKey: JTFYRTNKDSFINA-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.35
LogP ≤ 5	21.82
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 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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 174132055) is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc3c(cc24)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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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 JTFYRTNKDSFINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H67BN2OS2/c1-75(2,3)49-30-33-51(34-31-49)81-64-45-69-55(56-41-60-61(43-67(56)83-69)78(9,10)37-36-77(60,7)8)39-54(64)57-40-58-52-28-20-21-29-66(52)82-73(58)72-71(57)79(81)62-44-68-59(70(47-24-16-12-17-25-47)74(84-68)48-26-18-13-19-27-48)42-65(62)80(72)63-35-32-50(76(4,5)6)38-53(63)46-22-14-11-15-23-46/h11-35,38-45H,36-37H2,1-10H3.

What are the key properties of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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 1123.35 g/mol, XLogP of 21.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-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 174132055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).