23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene

C67H63BN2O — CID 174132283

About 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene

23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene (PubChem CID 174132283) has the molecular formula C67H63BN2O and a molecular weight of 923.07 g/mol. Its IUPAC name is 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene.

Molecular Properties

• Compound Name: 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene
• PubChem CID: 174132283
• Molecular Formula: C67H63BN2O
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.50
• IUPAC Name: 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(c4oc5ccccc5c4c4c5cc(C(C)(C)C)ccc5n-2c34)-c2cc3c(cc2N1c1ccc(-c2ccccc2)cc1)C(C)(C)c1cc2c(cc1-3)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H63BN2O/c1-63(2,3)40-24-28-53-46(32-40)57-58-43-20-16-17-21-56(43)71-62(58)59-47-34-44-45-35-50-51(66(9,10)31-30-65(50,7)8)36-48(45)67(11,12)49(44)37-55(47)70(42-26-22-39(23-27-42)38-18-14-13-15-19-38)68-52-33-41(64(4,5)6)25-29-54(52)69(53)61(57)60(59)68/h13-29,32-37H,30-31H2,1-12H3
• InChIKey: LXEKCYHPBCAPRY-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The IUPAC name of 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene (CID 174132283) is 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene.

What is the SMILES notation for 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The canonical SMILES for 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4oc5ccccc5c4c4c5cc(C(C)(C)C)ccc5n-2c34)-c2cc3c(cc2N1c1ccc(-c2ccccc2)cc1)C(C)(C)c1cc2c(cc1-3)C(C)(C)CCC2(C)C.

What is the InChIKey of 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

The InChIKey is LXEKCYHPBCAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63BN2O/c1-63(2,3)40-24-28-53-46(32-40)57-58-43-20-16-17-21-56(43)71-62(58)59-47-34-44-45-35-50-51(66(9,10)31-30-65(50,7)8)36-48(45)67(11,12)49(44)37-55(47)70(42-26-22-39(23-27-42)38-18-14-13-15-19-38)68-52-33-41(64(4,5)6)25-29-54(52)69(53)61(57)60(59)68/h13-29,32-37H,30-31H2,1-12H3.

What are the key properties of 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene?

23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene has a molecular weight of 923.07 g/mol, XLogP of 16.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,31-ditert-butyl-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-42-oxa-19,27-diaza-20-boradodecacyclo[25.16.2.02,18.04,16.05,14.07,12.020,44.021,26.028,33.034,45.035,43.036,41]pentatetraconta-1(44),2(18),3,5,7(12),13,16,21(26),22,24,28(33),29,31,34(45),35(43),36,38,40-octadecaene is sourced from PubChem (CID 174132283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).