11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene

C66H59BN2O3 — CID 174131905

About 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene

11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene (PubChem CID 174131905) has the molecular formula C66H59BN2O3 and a molecular weight of 939.02 g/mol. Its IUPAC name is 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene.

Molecular Properties

• Compound Name: 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
• PubChem CID: 174131905
• Molecular Formula: C66H59BN2O3
• Molecular Weight: 939.02 g/mol
• Exact Mass: 938.46
• IUPAC Name: 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C66H59BN2O3/c1-63(2,3)40-21-25-42(26-22-40)68-59-50-32-39(38-16-12-11-13-17-38)20-29-55(50)72-62(59)67-58-48(34-49-44-18-14-15-19-54(44)71-61(49)60(58)68)45-33-46-47-35-51-52(66(9,10)31-30-65(51,7)8)36-56(47)70-57(46)37-53(45)69(67)43-27-23-41(24-28-43)64(4,5)6/h11-29,32-37H,30-31H2,1-10H3
• InChIKey: NEHNNOUKFLCMFR-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 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

The IUPAC name of 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene (CID 174131905) is 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene.

What is the SMILES notation for 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

The canonical SMILES for 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5ccc(-c6ccccc6)cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)oc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

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

What are the key properties of 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene?

11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),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 11,41-bis(4-tert-butylphenyl)-30,30,33,33-tetramethyl-7-phenyl-3,14,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene is sourced from PubChem (CID 174131905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).