15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene

C63H55BN2S — CID 174127650

About 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene

15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene (PubChem CID 174127650) has the molecular formula C63H55BN2S and a molecular weight of 883.03 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• PubChem CID: 174127650
• Molecular Formula: C63H55BN2S
• Molecular Weight: 883.03 g/mol
• Exact Mass: 882.42
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6sc7ccccc7c6c52)-c2cccc5c6ccc7ccccc7c6n4c25)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H55BN2S/c1-60(2,3)38-27-29-50(44(32-38)36-18-11-10-12-19-36)65-57-46-33-48-49(62(6,7)31-30-61(48,4)5)35-47(46)63(8,9)59(57)64-54-45(34-52-53(58(54)65)43-22-15-16-25-51(43)67-52)41-24-17-23-40-42-28-26-37-20-13-14-21-39(37)55(42)66(64)56(40)41/h10-29,32-35H,30-31H2,1-9H3
• InChIKey: VNEHAVJDAFTDKW-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.03
LogP ≤ 5	16.75
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-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene (CID 174127650) is 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6sc7ccccc7c6c52)-c2cccc5c6ccc7ccccc7c6n4c25)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

The InChIKey is VNEHAVJDAFTDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2S/c1-60(2,3)38-27-29-50(44(32-38)36-18-11-10-12-19-36)65-57-46-33-48-49(62(6,7)31-30-61(48,4)5)35-47(46)63(8,9)59(57)64-54-45(34-52-53(58(54)65)43-22-15-16-25-51(43)67-52)41-24-17-23-40-42-28-26-37-20-13-14-21-39(37)55(42)66(64)56(40)41/h10-29,32-35H,30-31H2,1-9H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene?

15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene has a molecular weight of 883.03 g/mol, XLogP of 16.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-24-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.018,23.033,42.036,41.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),18,20,22,26,28,30,32(45),33(42),34,36,38,40-octadecaene is sourced from PubChem (CID 174127650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).