27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene

C88H58B2N4OS — CID 177099412

About 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene

27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene (PubChem CID 177099412) has the molecular formula C88H58B2N4OS and a molecular weight of 1259.26 g/mol. Its IUPAC name is 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene.

Molecular Properties

• Compound Name: 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene
• PubChem CID: 177099412
• Molecular Formula: C88H58B2N4OS
• Molecular Weight: 1259.26 g/mol
• Exact Mass: 1258.56
• IUPAC Name: 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene
• SMILES: [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3cc4c5c(c3N(c3cccc6c3sc3ccccc36)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c([2H])c([2H])c([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n-4c12
• InChI: InChI=1S/C88H58B2N4OS/c1-88(2,3)57-49-76-81-77(50-57)94(83-59(54-26-9-5-10-27-54)34-21-35-60(83)55-28-11-6-12-29-55)75-51-58(91-71-39-17-13-30-61(71)62-31-14-18-40-72(62)91)45-47-67(75)89(81)70-52-78-82-86(85(70)93(76)74-42-23-37-66-64-33-16-20-43-80(64)96-87(66)74)95-79-48-56(53-24-7-4-8-25-53)44-46-68(79)90(82)69-38-22-36-65-63-32-15-19-41-73(63)92(78)84(65)69/h4-52H,1-3H3/i13D,14D,15D,17D,18D,19D,22D,30D,31D,32D,36D,38D,39D,40D,41D,45D,47D,51D
• InChIKey: RYYGFPXEWBTQEB-LTASWLFPSA-N
• XLogP: 19.57
• TPSA: 25.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.26
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene?

The IUPAC name of 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene (CID 177099412) is 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene.

What is the SMILES notation for 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene?

The canonical SMILES for 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene is [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3cc4c5c(c3N(c3cccc6c3sc3ccccc36)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c([2H])c([2H])c([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n-4c12.

What is the InChIKey of 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene?

The InChIKey is RYYGFPXEWBTQEB-LTASWLFPSA-N. The full InChI is InChI=1S/C88H58B2N4OS/c1-88(2,3)57-49-76-81-77(50-57)94(83-59(54-26-9-5-10-27-54)34-21-35-60(83)55-28-11-6-12-29-55)75-51-58(91-71-39-17-13-30-61(71)62-31-14-18-40-72(62)91)45-47-67(75)89(81)70-52-78-82-86(85(70)93(76)74-42-23-37-66-64-33-16-20-43-80(64)96-87(66)74)95-79-48-56(53-24-7-4-8-25-53)44-46-68(79)90(82)69-38-22-36-65-63-32-15-19-41-73(63)92(78)84(65)69/h4-52H,1-3H3/i13D,14D,15D,17D,18D,19D,22D,30D,31D,32D,36D,38D,39D,40D,41D,45D,47D,51D.

What are the key properties of 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene?

27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene has a molecular weight of 1259.26 g/mol, XLogP of 19.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-4,5,6,7,10,11,12,32,34,35-decadeuterio-24-dibenzothiophen-4-yl-30-(2,6-diphenylphenyl)-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3,5,7,9,11,13(42),15(20),16,18,22,25(41),26,28,31(36),32,34,38-octadecaene is sourced from PubChem (CID 177099412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).