41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene

C81H73BN2O2 — CID 174131462

About 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene (PubChem CID 174131462) has the molecular formula C81H73BN2O2 and a molecular weight of 1117.30 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
• PubChem CID: 174131462
• Molecular Formula: C81H73BN2O2
• Molecular Weight: 1117.30 g/mol
• Exact Mass: 1116.58
• IUPAC Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C81H73BN2O2/c1-77(2,3)51-32-35-53(36-33-51)84-67-46-62-56(57-42-63-64(45-61(57)81(62,11)12)80(9,10)39-38-79(63,7)8)41-59(67)73-74-69(43-58-54-30-22-23-31-70(54)85-76(58)73)83(66-37-34-52(78(4,5)6)40-55(66)48-24-16-13-17-25-48)68-44-60-71(47-65(68)82(74)84)86-75(50-28-20-15-21-29-50)72(60)49-26-18-14-19-27-49/h13-37,40-47H,38-39H2,1-12H3
• InChIKey: ITAUDZJWSSEPNL-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.30
LogP ≤ 5	21.29
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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene (CID 174131462) is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene?

The InChIKey is ITAUDZJWSSEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H73BN2O2/c1-77(2,3)51-32-35-53(36-33-51)84-67-46-62-56(57-42-63-64(45-61(57)81(62,11)12)80(9,10)39-38-79(63,7)8)41-59(67)73-74-69(43-58-54-30-22-23-31-70(54)85-76(58)73)83(66-37-34-52(78(4,5)6)40-55(66)48-24-16-13-17-25-48)68-44-60-71(47-65(68)82(74)84)86-75(50-28-20-15-21-29-50)72(60)49-26-18-14-19-27-49/h13-37,40-47H,38-39H2,1-12H3.

What are the key properties of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene has a molecular weight of 1117.30 g/mol, XLogP of 21.29, 5 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-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene is sourced from PubChem (CID 174131462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).