15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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

C68H69BN2OS2 — CID 174131722

About 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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

15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 174131722) has the molecular formula C68H69BN2OS2 and a molecular weight of 1005.26 g/mol. Its IUPAC name is 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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: 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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: 174131722
• Molecular Formula: C68H69BN2OS2
• Molecular Weight: 1005.26 g/mol
• Exact Mass: 1004.49
• IUPAC Name: 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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: CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc7ccccc75)c(c43)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C68H69BN2OS2/c1-63(2,3)38-19-23-40(24-20-38)70-53-34-45-42-17-15-16-18-54(42)72-61(45)58-46-31-43-44-32-48-50(67(11,12)29-27-65(48,7)8)35-55(44)73-57(43)37-52(46)71(41-25-21-39(22-26-41)64(4,5)6)69(59(53)58)62-60(70)47-33-49-51(36-56(47)74-62)68(13,14)30-28-66(49,9)10/h15-26,31-37H,27-30H2,1-14H3
• InChIKey: FNWMRXGHOAAYRO-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.26
LogP ≤ 5	19.17
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 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 174131722) is 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 CC(C)(C)c1ccc(N2B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc5c(oc7ccccc75)c(c43)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 FNWMRXGHOAAYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69BN2OS2/c1-63(2,3)38-19-23-40(24-20-38)70-53-34-45-42-17-15-16-18-54(42)72-61(45)58-46-31-43-44-32-48-50(67(11,12)29-27-65(48,7)8)35-55(44)73-57(43)37-52(46)71(41-25-21-39(22-26-41)64(4,5)6)69(59(53)58)62-60(70)47-33-49-51(36-56(47)74-62)68(13,14)30-28-66(49,9)10/h15-26,31-37H,27-30H2,1-14H3.

What are the key properties of 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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?

15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 1005.26 g/mol, XLogP of 19.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 174131722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).