15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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

C73H71BN2O2 — CID 174131430

About 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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 174131430) has the molecular formula C73H71BN2O2 and a molecular weight of 1019.19 g/mol. Its IUPAC name is 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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: 174131430
• Molecular Formula: C73H71BN2O2
• Molecular Weight: 1019.19 g/mol
• Exact Mass: 1018.56
• IUPAC Name: 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3c(cc2-4)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C73H71BN2O2/c1-68(2,3)44-25-29-45(30-26-44)75-60-38-50-47-21-17-18-22-61(47)77-66(50)63-51-35-48-49-36-55-57(71(8,9)33-31-69(55,4)5)39-53(49)73(12,13)54(48)40-59(51)76(46-27-23-43(24-28-46)42-19-15-14-16-20-42)74(64(60)63)67-65(75)52-37-56-58(41-62(52)78-67)72(10,11)34-32-70(56,6)7/h14-30,35-41H,31-34H2,1-13H3
• InChIKey: UQQSYRGVJPOZSQ-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.19
LogP ≤ 5	19.01
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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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 174131430) is 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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(c3oc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N(c2ccc(-c3ccccc3)cc2)c2cc3c(cc2-4)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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 UQQSYRGVJPOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H71BN2O2/c1-68(2,3)44-25-29-45(30-26-44)75-60-38-50-47-21-17-18-22-61(47)77-66(50)63-51-35-48-49-36-55-57(71(8,9)33-31-69(55,4)5)39-53(49)73(12,13)54(48)40-59(51)76(46-27-23-43(24-28-46)42-19-15-14-16-20-42)74(64(60)63)67-65(75)52-37-56-58(41-62(52)78-67)72(10,11)34-32-70(56,6)7/h14-30,35-41H,31-34H2,1-13H3.

What are the key properties of 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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 1019.19 g/mol, XLogP of 19.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-3,25-dioxa-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 174131430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).