15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene

C63H55BN2S — CID 174130145

About 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene

15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene (PubChem CID 174130145) 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-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
• PubChem CID: 174130145
• 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-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6c(sc7ccccc76)c52)-c2cccc5c6cc7ccccc7cc6n4c25)C(C)(C)c2cc4c(cc23)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H55BN2S/c1-60(2,3)39-26-27-51(43(32-39)36-18-11-10-12-19-36)65-56-47-34-49-50(62(6,7)29-28-61(49,4)5)35-48(47)63(8,9)59(56)64-54-45(33-46-40-22-15-16-25-53(40)67-58(46)57(54)65)42-24-17-23-41-44-30-37-20-13-14-21-38(37)31-52(44)66(64)55(41)42/h10-27,30-35H,28-29H2,1-9H3
• InChIKey: ZRIYBINNXFZLHQ-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-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene (CID 174130145) is 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc6c(sc7ccccc76)c52)-c2cccc5c6cc7ccccc7cc6n4c25)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-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

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

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene?

15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-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-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene is sourced from PubChem (CID 174130145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).