7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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

C70H67BN2O2S — CID 174132024

About 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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

7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 174132024) has the molecular formula C70H67BN2O2S and a molecular weight of 1011.20 g/mol. Its IUPAC name is 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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: 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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: 174132024
• Molecular Formula: C70H67BN2O2S
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.50
• IUPAC Name: 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C70H67BN2O2S/c1-66(2,3)41-23-27-44(28-24-41)73-56-39-60-48(49-37-53-54(38-59(49)76-60)70(12,13)32-31-69(53,10)11)35-47(56)50-36-51-45-21-17-18-22-57(45)74-64(51)63-61(50)71(73)65-62(52-34-43(68(7,8)9)26-30-58(52)75-65)72(63)55-29-25-42(67(4,5)6)33-46(55)40-19-15-14-16-20-40/h14-30,33-39H,31-32H2,1-13H3
• InChIKey: SCGLINKZRHZKBZ-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	19.32
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-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 174132024) is 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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(C(C)(C)C)cc5c4N(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 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 SCGLINKZRHZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN2O2S/c1-66(2,3)41-23-27-44(28-24-41)73-56-39-60-48(49-37-53-54(38-59(49)76-60)70(12,13)32-31-69(53,10)11)35-47(56)50-36-51-45-21-17-18-22-57(45)74-64(51)63-61(50)71(73)65-62(52-34-43(68(7,8)9)26-30-58(52)75-65)72(63)55-29-25-42(67(4,5)6)33-46(55)40-19-15-14-16-20-40/h14-30,33-39H,31-32H2,1-13H3.

What are the key properties of 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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?

7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 1011.20 g/mol, XLogP of 19.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-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 174132024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).