4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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

C90H55B2N3O2 — CID 176825244

About 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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 176825244) has the molecular formula C90H55B2N3O2 and a molecular weight of 1249.18 g/mol. Its IUPAC name is 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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: 176825244
• Molecular Formula: C90H55B2N3O2
• Molecular Weight: 1249.18 g/mol
• Exact Mass: 1248.55
• IUPAC Name: 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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(-c4ccccc4)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/C90H55B2N3O2/c1-8-26-56(27-9-1)63-46-48-72-74(50-63)94(87-66(59-32-14-4-15-33-59)41-24-42-67(87)60-34-16-5-17-35-60)75-51-64(57-28-10-2-11-29-57)52-76-82(75)91(72)83-77(95(76)88-68(61-36-18-6-19-37-61)43-25-44-69(88)62-38-20-7-21-39-62)55-78-84-90(83)97-81-54-65(58-30-12-3-13-31-58)53-80-85(81)92(84)86-79(96-80)49-47-71-70-40-22-23-45-73(70)93(78)89(71)86/h1-55H/i1D,8D,9D,22D,23D,26D,27D,40D,45D,46D,47D,48D,49D,50D,53D,54D,55D
• InChIKey: CSYIMSCVVJZRKP-MEQUPQQVSA-N
• XLogP: 19.58
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.18
LogP ≤ 5	19.58
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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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 176825244) is 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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(-c4ccccc4)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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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 CSYIMSCVVJZRKP-MEQUPQQVSA-N. The full InChI is InChI=1S/C90H55B2N3O2/c1-8-26-56(27-9-1)63-46-48-72-74(50-63)94(87-66(59-32-14-4-15-33-59)41-24-42-67(87)60-34-16-5-17-35-60)75-51-64(57-28-10-2-11-29-57)52-76-82(75)91(72)83-77(95(76)88-68(61-36-18-6-19-37-61)43-25-44-69(88)62-38-20-7-21-39-62)55-78-84-90(83)97-81-54-65(58-30-12-3-13-31-58)53-80-85(81)92(84)86-79(96-80)49-47-71-70-40-22-23-45-73(70)93(78)89(71)86/h1-55H/i1D,8D,9D,22D,23D,26D,27D,40D,45D,46D,47D,48D,49D,50D,53D,54D,55D.

What are the key properties of 4,14,16,17,24,26,30,31,34,35,36,37-dodecadeuterio-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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 1249.18 g/mol, XLogP of 19.58, 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-6,12-bis(2,6-diphenylphenyl)-15-(2,3,4,5,6-pentadeuteriophenyl)-9,25-diphenyl-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 176825244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).