24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene

C105H78B2N4O — CID 177099352

About 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene

24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene (PubChem CID 177099352) has the molecular formula C105H78B2N4O and a molecular weight of 1458.58 g/mol. Its IUPAC name is 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene.

Molecular Properties

• Compound Name: 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene
• PubChem CID: 177099352
• Molecular Formula: C105H78B2N4O
• Molecular Weight: 1458.58 g/mol
• Exact Mass: 1457.79
• IUPAC Name: 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c4c2n3-c2cc3c(c5c2B4c2ccc(-c4ccccc4)cc2O5)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C([2H])([2H])[2H])cc4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C105H78B2N4O/c1-65-55-93-97-94(56-65)111(100-82(70-39-22-12-23-40-70)61-75(105(5,6)7)62-83(100)71-41-24-13-25-42-71)102-88(64-95-98-103(102)112-96-58-73(67-33-16-9-17-34-67)49-52-86(96)107(98)87-46-30-45-79-84-57-72(66-31-14-8-15-32-66)50-54-91(84)109(95)101(79)87)106(97)85-53-51-76(108-89-47-28-26-43-77(89)78-44-27-29-48-90(78)108)63-92(85)110(93)99-80(68-35-18-10-19-36-68)59-74(104(2,3)4)60-81(99)69-37-20-11-21-38-69/h8-64H,1-7H3/i1D3,8D,14D,15D,26D,27D,28D,29D,30D,31D,32D,43D,44D,45D,46D,47D,48D,50D,51D,53D,54D,57D,63D
• InChIKey: PSHFCNLPXATZRX-SVCHRZATSA-N
• XLogP: 23.80
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1458.58
LogP ≤ 5	23.80
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 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene?

The IUPAC name of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene (CID 177099352) is 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene.

What is the SMILES notation for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene?

The canonical SMILES for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c4c2n3-c2cc3c(c5c2B4c2ccc(-c4ccccc4)cc2O5)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C([2H])([2H])[2H])cc4c2B3c2c([2H])c([2H])c(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)c([2H])c2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene?

The InChIKey is PSHFCNLPXATZRX-SVCHRZATSA-N. The full InChI is InChI=1S/C105H78B2N4O/c1-65-55-93-97-94(56-65)111(100-82(70-39-22-12-23-40-70)61-75(105(5,6)7)62-83(100)71-41-24-13-25-42-71)102-88(64-95-98-103(102)112-96-58-73(67-33-16-9-17-34-67)49-52-86(96)107(98)87-46-30-45-79-84-57-72(66-31-14-8-15-32-66)50-54-91(84)109(95)101(79)87)106(97)85-53-51-76(108-89-47-28-26-43-77(89)78-44-27-29-48-90(78)108)63-92(85)110(93)99-80(68-35-18-10-19-36-68)59-74(104(2,3)4)60-81(99)69-37-20-11-21-38-69/h8-64H,1-7H3/i1D3,8D,14D,15D,26D,27D,28D,29D,30D,31D,32D,43D,44D,45D,46D,47D,48D,50D,51D,53D,54D,57D,63D.

What are the key properties of 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene?

24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene has a molecular weight of 1458.58 g/mol, XLogP of 23.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,11,12,32,34,35-nonadeuterio-33-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-18-phenyl-27-(trideuteriomethyl)-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(8),4,6,9,11,13(42),15(20),16,18,22,25,27,29(41),31(36),32,34,38-octadecaene is sourced from PubChem (CID 177099352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).