11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene

C66H67BN2O2 — CID 174130647

About 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene (PubChem CID 174130647) has the molecular formula C66H67BN2O2 and a molecular weight of 931.09 g/mol. Its IUPAC name is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene.

Molecular Properties

• Compound Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
• PubChem CID: 174130647
• Molecular Formula: C66H67BN2O2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.53
• IUPAC Name: 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2ccc2c3oc3cc5c(cc32)C(C)(C)CCC5(C)C)N2c3c-4cc(C(C)(C)C)cc3C3(C)CCCCC23C)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H67BN2O2/c1-61(2,3)39-24-26-50(43(32-39)38-20-14-13-15-21-38)68-51-27-25-42-44-35-47-48(64(9,10)31-30-63(47,7)8)37-54(44)71-60(42)57(51)67-56-52(68)36-45-41-22-16-17-23-53(41)70-59(45)55(56)46-33-40(62(4,5)6)34-49-58(46)69(67)66(12)29-19-18-28-65(49,66)11/h13-17,20-27,32-37H,18-19,28-31H2,1-12H3
• InChIKey: XMBVGQHXJLQAGD-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	17.08
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 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The IUPAC name of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene (CID 174130647) is 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene.

What is the SMILES notation for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The canonical SMILES for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3c2ccc2c3oc3cc5c(cc32)C(C)(C)CCC5(C)C)N2c3c-4cc(C(C)(C)C)cc3C3(C)CCCCC23C)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The InChIKey is XMBVGQHXJLQAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67BN2O2/c1-61(2,3)39-24-26-50(43(32-39)38-20-14-13-15-21-38)68-51-27-25-42-44-35-47-48(64(9,10)31-30-63(47,7)8)37-54(44)71-60(42)57(51)67-56-52(68)36-45-41-22-16-17-23-53(41)70-59(45)55(56)46-33-40(62(4,5)6)34-49-58(46)69(67)66(12)29-19-18-28-65(49,66)11/h13-17,20-27,32-37H,18-19,28-31H2,1-12H3.

What are the key properties of 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene has a molecular weight of 931.09 g/mol, XLogP of 17.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-26-(4-tert-butyl-2-phenylphenyl)-3,8,34,34,37,37-hexamethyl-16,41-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,17,19,21,23,25(44),27(43),28,30(42),31,33(38),39-pentadecaene is sourced from PubChem (CID 174130647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).