15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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

C79H75BN2OS — CID 174131409

About 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 174131409) has the molecular formula C79H75BN2OS and a molecular weight of 1111.36 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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: 174131409
• Molecular Formula: C79H75BN2OS
• Molecular Weight: 1111.36 g/mol
• Exact Mass: 1110.57
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3c(cc2-4)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C79H75BN2OS/c1-74(2,3)49-30-33-64(52(38-49)48-24-18-15-19-25-48)81-66-42-55-51-26-20-21-27-67(51)83-72(55)69-56-39-53-54-40-60-62(77(8,9)36-34-75(60,4)5)43-58(54)79(12,13)59(53)44-65(56)82(50-31-28-47(29-32-50)46-22-16-14-17-23-46)80(70(66)69)73-71(81)57-41-61-63(45-68(57)84-73)78(10,11)37-35-76(61,6)7/h14-33,38-45H,34-37H2,1-13H3
• InChIKey: HSNWFCLKPQSQSL-UHFFFAOYSA-N
• XLogP: 21.14
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.36
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 174131409) is 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3c(cc2-4)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 HSNWFCLKPQSQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H75BN2OS/c1-74(2,3)49-30-33-64(52(38-49)48-24-18-15-19-25-48)81-66-42-55-51-26-20-21-27-67(51)83-72(55)69-56-39-53-54-40-60-62(77(8,9)36-34-75(60,4)5)43-58(54)79(12,13)59(53)44-65(56)82(50-31-28-47(29-32-50)46-22-16-14-17-23-46)80(70(66)69)73-71(81)57-41-61-63(45-68(57)84-73)78(10,11)37-35-76(61,6)7/h14-33,38-45H,34-37H2,1-13H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 1111.36 g/mol, XLogP of 21.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 174131409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).