4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene

C98H71B2N3O2 — CID 176825368

About 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene

4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene (PubChem CID 176825368) has the molecular formula C98H71B2N3O2 and a molecular weight of 1361.39 g/mol. Its IUPAC name is 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene.

Molecular Properties

• Compound Name: 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene
• PubChem CID: 176825368
• Molecular Formula: C98H71B2N3O2
• Molecular Weight: 1361.39 g/mol
• Exact Mass: 1360.68
• IUPAC Name: 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cccc2-c2ccccc2)-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c6c(c42)B5c2c(c([2H])c(-c4ccccc4)c([2H])c2O6)O3)c([2H])c1[2H]
• InChI: InChI=1S/C98H71B2N3O2/c1-97(2,3)70-51-67(52-71(58-70)98(4,5)6)68-54-81-88-82(55-68)103(94-74(64-37-21-11-22-38-64)44-28-45-75(94)65-39-23-12-24-40-65)83-59-84-90-96(105-87-57-69(61-31-15-8-16-32-61)56-86-91(87)100(90)92-85(104-86)50-48-77-76-41-25-26-46-79(76)101(84)95(77)92)89(83)99(88)78-49-47-66(60-29-13-7-14-30-60)53-80(78)102(81)93-72(62-33-17-9-18-34-62)42-27-43-73(93)63-35-19-10-20-36-63/h7-59H,1-6H3/i7D,13D,14D,25D,26D,29D,30D,41D,46D,47D,48D,49D,50D,53D,56D,57D,59D
• InChIKey: JFNYXNFXPFVPPJ-TUNVNRQSSA-N
• XLogP: 22.17
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.39
LogP ≤ 5	22.17
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 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene?

The IUPAC name of 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene (CID 176825368) is 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene.

What is the SMILES notation for 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene?

The canonical SMILES for 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2c3c5c(c([2H])c2N4c2c(-c4ccccc4)cccc2-c2ccccc2)-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c6c(c42)B5c2c(c([2H])c(-c4ccccc4)c([2H])c2O6)O3)c([2H])c1[2H].

What is the InChIKey of 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene?

The InChIKey is JFNYXNFXPFVPPJ-TUNVNRQSSA-N. The full InChI is InChI=1S/C98H71B2N3O2/c1-97(2,3)70-51-67(52-71(58-70)98(4,5)6)68-54-81-88-82(55-68)103(94-74(64-37-21-11-22-38-64)44-28-45-75(94)65-39-23-12-24-40-65)83-59-84-90-96(105-87-57-69(61-31-15-8-16-32-61)56-86-91(87)100(90)92-85(104-86)50-48-77-76-41-25-26-46-79(76)101(84)95(77)92)89(83)99(88)78-49-47-66(60-29-13-7-14-30-60)53-80(78)102(81)93-72(62-33-17-9-18-34-62)42-27-43-73(93)63-35-19-10-20-36-63/h7-59H,1-6H3/i7D,13D,14D,25D,26D,29D,30D,41D,46D,47D,48D,49D,50D,53D,56D,57D,59D.

What are the key properties of 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene?

4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene has a molecular weight of 1361.39 g/mol, XLogP of 22.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-9-(3,5-ditert-butylphenyl)-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-25-phenyl-22,28-dioxa-6,12,39-triaza-1,19-diboradodecacyclo[21.18.1.17,11.02,21.03,39.05,20.013,18.027,42.029,41.032,40.033,38.019,43]tritetraconta-2(21),3,5(20),7,9,11(43),13(18),14,16,23,25,27(42),29(41),30,32(40),33,35,37-octadecaene is sourced from PubChem (CID 176825368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).