27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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

C104H74B2N4O2 — CID 177099373

About 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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 177099373) has the molecular formula C104H74B2N4O2 and a molecular weight of 1451.50 g/mol. Its IUPAC name is 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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: 177099373
• Molecular Formula: C104H74B2N4O2
• Molecular Weight: 1451.50 g/mol
• Exact Mass: 1450.71
• IUPAC Name: 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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(c3ccc(-c6cccc(-c7ccccc7)c6)c6oc7ccccc7c36)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c([2H])c([2H])c([2H])c2c3c([2H])c([2H])c([2H])c([2H])c3n-4c12
• InChI: InChI=1S/C104H74B2N4O2/c1-103(2,3)70-57-79(65-33-15-9-16-34-65)98(80(58-70)66-35-17-10-18-36-66)110-89-61-72(107-85-45-23-19-39-74(85)75-40-20-24-46-86(75)107)50-53-81(89)105-84-62-92-97-102(112-94-56-68(64-31-13-8-14-32-64)49-52-82(94)106(97)83-44-28-43-77-76-41-21-25-47-87(76)108(92)99(77)83)100(84)109(90-59-71(104(4,5)6)60-91(110)96(90)105)88-54-51-73(101-95(88)78-42-22-26-48-93(78)111-101)69-38-27-37-67(55-69)63-29-11-7-12-30-63/h7-62H,1-6H3/i19D,20D,21D,23D,24D,25D,28D,39D,40D,41D,43D,44D,45D,46D,47D,50D,53D,61D
• InChIKey: HGONPTQDEBHOMS-YGOJJYNASA-N
• XLogP: 23.73
• TPSA: 38.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1451.50
LogP ≤ 5	23.73
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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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 177099373) is 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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(c3ccc(-c6cccc(-c7ccccc7)c6)c6oc7ccccc7c36)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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 HGONPTQDEBHOMS-YGOJJYNASA-N. The full InChI is InChI=1S/C104H74B2N4O2/c1-103(2,3)70-57-79(65-33-15-9-16-34-65)98(80(58-70)66-35-17-10-18-36-66)110-89-61-72(107-85-45-23-19-39-74(85)75-40-20-24-46-86(75)107)50-53-81(89)105-84-62-92-97-102(112-94-56-68(64-31-13-8-14-32-64)49-52-82(94)106(97)83-44-28-43-77-76-41-21-25-47-87(76)108(92)99(77)83)100(84)109(90-59-71(104(4,5)6)60-91(110)96(90)105)88-54-51-73(101-95(88)78-42-22-26-48-93(78)111-101)69-38-27-37-67(55-69)63-29-11-7-12-30-63/h7-62H,1-6H3/i19D,20D,21D,23D,24D,25D,28D,39D,40D,41D,43D,44D,45D,46D,47D,50D,53D,61D.

What are the key properties of 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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 1451.50 g/mol, XLogP of 23.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-30-(4-tert-butyl-2,6-diphenylphenyl)-4,5,6,7,10,11,12,32,34,35-decadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-24-[4-(3-phenylphenyl)dibenzofuran-1-yl]-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 177099373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).