15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene

C63H55BN2O — CID 174141710

About 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene

15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene (PubChem CID 174141710) has the molecular formula C63H55BN2O and a molecular weight of 866.96 g/mol. Its IUPAC name is 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

Molecular Properties

• Compound Name: 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• PubChem CID: 174141710
• Molecular Formula: C63H55BN2O
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.44
• IUPAC Name: 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3oc6cc7c(cc6c32)C(C)(C)CCC7(C)C)n2c3ccc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H55BN2O/c1-8-9-18-37-27-29-50(44(33-37)38-19-11-10-12-20-38)65-52-35-45-41-23-15-16-26-47(41)63(6,7)56(45)55-43-25-17-24-42-54-40-22-14-13-21-39(40)28-30-51(54)66(58(42)43)64(57(52)55)60-59(65)46-34-48-49(36-53(46)67-60)62(4,5)32-31-61(48,2)3/h10-17,19-30,33-36H,8-9,18,31-32H2,1-7H3
• InChIKey: FYYHHKOODLTHMB-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	15.78
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 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The IUPAC name of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene (CID 174141710) is 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

What is the SMILES notation for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The canonical SMILES for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3oc6cc7c(cc6c32)C(C)(C)CCC7(C)C)n2c3ccc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The InChIKey is FYYHHKOODLTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2O/c1-8-9-18-37-27-29-50(44(33-37)38-19-11-10-12-20-38)65-52-35-45-41-23-15-16-26-47(41)63(6,7)56(45)55-43-25-17-24-42-54-40-22-14-13-21-39(40)28-30-51(54)66(58(42)43)64(57(52)55)60-59(65)46-34-48-49(36-53(46)67-60)62(4,5)32-31-61(48,2)3/h10-17,19-30,33-36H,8-9,18,31-32H2,1-7H3.

What are the key properties of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene has a molecular weight of 866.96 g/mol, XLogP of 15.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene is sourced from PubChem (CID 174141710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).