41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene

C66H59BN2O2S — CID 174130577

About 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene

41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene (PubChem CID 174130577) has the molecular formula C66H59BN2O2S and a molecular weight of 955.09 g/mol. Its IUPAC name is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene.

Molecular Properties

• Compound Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene
• PubChem CID: 174130577
• Molecular Formula: C66H59BN2O2S
• Molecular Weight: 955.09 g/mol
• Exact Mass: 954.44
• IUPAC Name: 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccccc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3ccc4oc5cc6c(cc5c4c32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C66H59BN2O2S/c1-63(2,3)39-24-27-41(28-25-39)69-59-44(29-31-53-56(59)47-35-48-49(37-54(47)70-53)66(9,10)33-32-65(48,7)8)57-58-51(36-46-42-20-14-16-22-52(42)71-61(46)57)68(60-43-21-15-17-23-55(43)72-62(60)67(58)69)50-30-26-40(64(4,5)6)34-45(50)38-18-12-11-13-19-38/h11-31,34-37H,32-33H2,1-10H3
• InChIKey: HIVRUKMDTXNTDB-UHFFFAOYSA-N
• XLogP: 18.02
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.09
LogP ≤ 5	18.02
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)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The IUPAC name of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene (CID 174130577) is 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene.

What is the SMILES notation for 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The canonical SMILES for 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccccc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c(c43)-c3ccc4oc5cc6c(cc5c4c32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The InChIKey is HIVRUKMDTXNTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2O2S/c1-63(2,3)39-24-27-41(28-25-39)69-59-44(29-31-53-56(59)47-35-48-49(37-54(47)70-53)66(9,10)33-32-65(48,7)8)57-58-51(36-46-42-20-14-16-22-52(42)71-61(46)57)68(60-43-21-15-17-23-55(43)72-62(60)67(58)69)50-30-26-40(64(4,5)6)34-45(50)38-18-12-11-13-19-38/h11-31,34-37H,32-33H2,1-10H3.

What are the key properties of 41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene has a molecular weight of 955.09 g/mol, XLogP of 18.02, 3 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)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene is sourced from PubChem (CID 174130577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).