15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene

C76H69BN2OS2 — CID 174142525

About 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene

15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene (PubChem CID 174142525) has the molecular formula C76H69BN2OS2 and a molecular weight of 1101.35 g/mol. Its IUPAC name is 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene.

Molecular Properties

• Compound Name: 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
• PubChem CID: 174142525
• Molecular Formula: C76H69BN2OS2
• Molecular Weight: 1101.35 g/mol
• Exact Mass: 1100.49
• IUPAC Name: 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3sc5cc6c(cc5c3cc2-4)C(C)(C)CCC6(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C76H69BN2OS2/c1-10-11-20-45-27-32-61(51(37-45)48-23-16-13-17-24-48)78-63-41-54-50-25-18-19-26-64(50)80-71(54)68-55-38-52-53-39-57-59(75(6,7)35-33-73(57,2)3)42-65(53)81-67(52)44-62(55)79(49-30-28-47(29-31-49)46-21-14-12-15-22-46)77(69(63)68)72-70(78)56-40-58-60(43-66(56)82-72)76(8,9)36-34-74(58,4)5/h12-19,21-32,37-44H,10-11,20,33-36H2,1-9H3
• InChIKey: VDAGEMPQBZMFSM-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.35
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene?

The IUPAC name of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene (CID 174142525) is 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene.

What is the SMILES notation for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene?

The canonical SMILES for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene is CCCCc1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3sc5cc6c(cc5c3cc2-4)C(C)(C)CCC6(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene?

The InChIKey is VDAGEMPQBZMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H69BN2OS2/c1-10-11-20-45-27-32-61(51(37-45)48-23-16-13-17-24-48)78-63-41-54-50-25-18-19-26-64(50)80-71(54)68-55-38-52-53-39-57-59(75(6,7)35-33-73(57,2)3)42-65(53)81-67(52)44-62(55)79(49-30-28-47(29-31-49)46-21-14-12-15-22-46)77(69(63)68)72-70(78)56-40-58-60(43-66(56)82-72)76(8,9)36-34-74(58,4)5/h12-19,21-32,37-44H,10-11,20,33-36H2,1-9H3.

What are the key properties of 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene?

15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene has a molecular weight of 1101.35 g/mol, XLogP of 21.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene is sourced from PubChem (CID 174142525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).