11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene

C68H71BN2 — CID 174140343

About 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene

11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene (PubChem CID 174140343) has the molecular formula C68H71BN2 and a molecular weight of 927.14 g/mol. Its IUPAC name is 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene.

Molecular Properties

• Compound Name: 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
• PubChem CID: 174140343
• Molecular Formula: C68H71BN2
• Molecular Weight: 927.14 g/mol
• Exact Mass: 926.57
• IUPAC Name: 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
• SMILES: CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3c-2cc2c(c3N(c3ccccc3-c3ccccc3)c3ccc4c(c31)C(C)(C)c1cc3c(cc1-4)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C68H71BN2/c1-12-13-23-41-36-49-48-38-47-44-27-17-19-28-50(44)65(6,7)58(47)62-59(48)69(71-61(49)54(37-41)67(10)32-21-22-33-68(67,71)11)60-56(70(62)55-29-20-18-26-43(55)42-24-15-14-16-25-42)31-30-45-46-39-52-53(40-51(46)66(8,9)57(45)60)64(4,5)35-34-63(52,2)3/h14-20,24-31,36-40H,12-13,21-23,32-35H2,1-11H3
• InChIKey: IEPZGPLEHUQIEO-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.14
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The IUPAC name of 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene (CID 174140343) is 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene.

What is the SMILES notation for 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The canonical SMILES for 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene is CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3B1c3c-2cc2c(c3N(c3ccccc3-c3ccccc3)c3ccc4c(c31)C(C)(C)c1cc3c(cc1-4)C(C)(C)CCC3(C)C)C(C)(C)c1ccccc1-2.

What is the InChIKey of 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

The InChIKey is IEPZGPLEHUQIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H71BN2/c1-12-13-23-41-36-49-48-38-47-44-27-17-19-28-50(44)65(6,7)58(47)62-59(48)69(71-61(49)54(37-41)67(10)32-21-22-33-68(67,71)11)60-56(70(62)55-29-20-18-26-43(55)42-24-15-14-16-25-42)31-30-45-46-39-52-53(40-51(46)66(8,9)57(45)60)64(4,5)35-34-63(52,2)3/h14-20,24-31,36-40H,12-13,21-23,32-35H2,1-11H3.

What are the key properties of 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene?

11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene has a molecular weight of 927.14 g/mol, XLogP of 16.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene is sourced from PubChem (CID 174140343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).