7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene

C66H59BN2O3 — CID 174131670

About 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene

7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene (PubChem CID 174131670) has the molecular formula C66H59BN2O3 and a molecular weight of 939.02 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
• PubChem CID: 174131670
• Molecular Formula: C66H59BN2O3
• Molecular Weight: 939.02 g/mol
• Exact Mass: 938.46
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3oc5ccc(C(C)(C)C)cc5c32)N(c2ccc(-c3ccccc3)cc2)c2cc3oc5cc6c(cc5c3cc2-4)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C66H59BN2O3/c1-63(2,3)40-22-27-42(28-23-40)68-53-35-47-44-18-14-15-19-54(44)71-61(47)58-48-33-45-46-34-50-51(66(9,10)31-30-65(50,7)8)36-56(46)70-57(45)37-52(48)69(43-25-20-39(21-26-43)38-16-12-11-13-17-38)67(59(53)58)62-60(68)49-32-41(64(4,5)6)24-29-55(49)72-62/h11-29,32-37H,30-31H2,1-10H3
• InChIKey: KSWRAAMTNRSIRG-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.02
LogP ≤ 5	17.55
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 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene (CID 174131670) is 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3oc5ccc(C(C)(C)C)cc5c32)N(c2ccc(-c3ccccc3)cc2)c2cc3oc5cc6c(cc5c3cc2-4)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene?

The InChIKey is KSWRAAMTNRSIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2O3/c1-63(2,3)40-22-27-42(28-23-40)68-53-35-47-44-18-14-15-19-54(44)71-61(47)58-48-33-45-46-34-50-51(66(9,10)31-30-65(50,7)8)36-56(46)70-57(45)37-52(48)69(43-25-20-39(21-26-43)38-16-12-11-13-17-38)67(59(53)58)62-60(68)49-32-41(64(4,5)6)24-29-55(49)72-62/h11-29,32-37H,30-31H2,1-10H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene?

7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene has a molecular weight of 939.02 g/mol, XLogP of 17.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene is sourced from PubChem (CID 174131670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).