37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene

C66H59BN2O2 — CID 174119922

About 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene

37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene (PubChem CID 174119922) has the molecular formula C66H59BN2O2 and a molecular weight of 923.02 g/mol. Its IUPAC name is 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene.

Molecular Properties

• Compound Name: 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene
• PubChem CID: 174119922
• Molecular Formula: C66H59BN2O2
• Molecular Weight: 923.02 g/mol
• Exact Mass: 922.47
• IUPAC Name: 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C66H59BN2O2/c1-63(2,3)40-25-28-42(29-26-40)69-51-36-48-47(65(7,8)31-32-66(48,9)10)34-45(51)58-59-60-56(57-43-23-17-18-24-53(43)70-62(57)58)44-33-41(64(4,5)6)27-30-50(44)68(60)52-35-46-54(37-49(52)67(59)69)71-61(39-21-15-12-16-22-39)55(46)38-19-13-11-14-20-38/h11-30,33-37H,31-32H2,1-10H3
• InChIKey: XQBOIDOCQFTLIS-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.02
LogP ≤ 5	16.95
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 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene?

The IUPAC name of 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene (CID 174119922) is 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene.

What is the SMILES notation for 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene?

The canonical SMILES for 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5oc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene?

The InChIKey is XQBOIDOCQFTLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2O2/c1-63(2,3)40-25-28-42(29-26-40)69-51-36-48-47(65(7,8)31-32-66(48,9)10)34-45(51)58-59-60-56(57-43-23-17-18-24-53(43)70-62(57)58)44-33-41(64(4,5)6)27-30-50(44)68(60)52-35-46-54(37-49(52)67(59)69)71-61(39-21-15-12-16-22-39)55(46)38-19-13-11-14-20-38/h11-30,33-37H,31-32H2,1-10H3.

What are the key properties of 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene?

37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene has a molecular weight of 923.02 g/mol, XLogP of 16.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-tert-butyl-22-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-28,29-diphenyl-9,27-dioxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,10.03,8.011,41.012,21.014,19.024,32.026,30.033,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,24,26(30),28,31,34(39),35,37-hexadecaene is sourced from PubChem (CID 174119922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).