15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C194H133B6N11O2S2 — CID 165059572

About 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 165059572) has the molecular formula C194H133B6N11O2S2 and a molecular weight of 2779.28 g/mol. Its IUPAC name is 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 165059572
• Molecular Formula: C194H133B6N11O2S2
• Molecular Weight: 2779.28 g/mol
• Exact Mass: 2778.06
• IUPAC Name: 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1S2)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1-c1cccc2c1oc1ccccc12.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccccc1S2)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1.c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2-n2c3ccccc3c3ccccc32)c2cccc3c2B5c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C66H43B2N5.2C64H45B2N3OS/c1-4-22-44(23-5-1)69-55-34-16-12-30-49(55)67-51-42-52-64(43-63(51)71(46-26-8-3-9-27-46)61-40-20-38-59(69)65(61)67)73(58-37-19-18-36-57(58)72-53-32-14-10-28-47(53)48-29-11-15-33-54(48)72)62-41-21-39-60-66(62)68(52)50-31-13-17-35-56(50)70(60)45-24-6-2-7-25-45;1-64(2,3)40-36-57-62-60(37-40)71-59-35-17-13-29-48(59)66(62)49-38-50-56(39-55(49)68(57)42-22-8-5-9-23-42)69(51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-16-34-58(44)70-63(45)46)54-33-19-32-53-61(54)65(50)47-28-12-15-31-52(47)67(53)41-20-6-4-7-21-41;1-64(2,3)40-36-57-62-60(37-40)71-59-35-17-13-29-48(59)66(62)50-38-49-55(39-56(50)69(57)51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-16-34-58(44)70-63(45)46)68(42-22-8-5-9-23-42)54-33-19-32-53-61(54)65(49)47-28-12-15-31-52(47)67(53)41-20-6-4-7-21-41/h1-43H;2*4-39H,1-3H3
• InChIKey: QZBVSFPMEPFLGY-UHFFFAOYSA-N
• XLogP: 39.74
• TPSA: 63.61 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2779.28
LogP ≤ 5	39.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 165059572) is 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1S2)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1-c1cccc2c1oc1ccccc12.CC(C)(C)c1cc2c3c(c1)N(c1ccccc1-c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccccc1S2)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1.c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2-n2c3ccccc3c3ccccc32)c2cccc3c2B5c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is QZBVSFPMEPFLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43B2N5.2C64H45B2N3OS/c1-4-22-44(23-5-1)69-55-34-16-12-30-49(55)67-51-42-52-64(43-63(51)71(46-26-8-3-9-27-46)61-40-20-38-59(69)65(61)67)73(58-37-19-18-36-57(58)72-53-32-14-10-28-47(53)48-29-11-15-33-54(48)72)62-41-21-39-60-66(62)68(52)50-31-13-17-35-56(50)70(60)45-24-6-2-7-25-45;1-64(2,3)40-36-57-62-60(37-40)71-59-35-17-13-29-48(59)66(62)49-38-50-56(39-55(49)68(57)42-22-8-5-9-23-42)69(51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-16-34-58(44)70-63(45)46)54-33-19-32-53-61(54)65(50)47-28-12-15-31-52(47)67(53)41-20-6-4-7-21-41;1-64(2,3)40-36-57-62-60(37-40)71-59-35-17-13-29-48(59)66(62)50-38-49-55(39-56(50)69(57)51-30-14-10-24-43(51)45-26-18-27-46-44-25-11-16-34-58(44)70-63(45)46)68(42-22-8-5-9-23-42)54-33-19-32-53-61(54)65(49)47-28-12-15-31-52(47)67(53)41-20-6-4-7-21-41/h1-43H;2*4-39H,1-3H3.

What are the key properties of 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?

15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 2779.28 g/mol, XLogP of 39.74, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(2-dibenzofuran-4-ylphenyl)-22,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;15-tert-butyl-22-(2-dibenzofuran-4-ylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene;18-(2-carbazol-9-ylphenyl)-12,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 165059572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).