15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene

C68H69BN2O2S — CID 174132014

About 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene

15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene (PubChem CID 174132014) has the molecular formula C68H69BN2O2S and a molecular weight of 989.19 g/mol. Its IUPAC name is 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene
• PubChem CID: 174132014
• Molecular Formula: C68H69BN2O2S
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.52
• IUPAC Name: 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C68H69BN2O2S/c1-63(2,3)38-19-23-40(24-20-38)70-59-48-34-50-51(67(11,12)29-27-66(50,9)10)35-55(48)73-62(59)69-58-46(32-47-42-17-15-16-18-54(42)72-61(47)60(58)70)43-31-44-45-33-49-52(68(13,14)30-28-65(49,7)8)36-56(45)74-57(44)37-53(43)71(69)41-25-21-39(22-26-41)64(4,5)6/h15-26,31-37H,27-30H2,1-14H3
• InChIKey: XXCBVZFUVSXKIG-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	18.70
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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene (CID 174132014) is 15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene?

The InChIKey is XXCBVZFUVSXKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69BN2O2S/c1-63(2,3)38-19-23-40(24-20-38)70-59-48-34-50-51(67(11,12)29-27-66(50,9)10)35-55(48)73-62(59)69-58-46(32-47-42-17-15-16-18-54(42)72-61(47)60(58)70)43-31-44-45-33-49-52(68(13,14)30-28-65(49,7)8)36-56(45)74-57(44)37-53(43)71(69)41-25-21-39(22-26-41)64(4,5)6/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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene?

15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene has a molecular weight of 989.19 g/mol, XLogP of 18.70, 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-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene is sourced from PubChem (CID 174132014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).