15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

C92H66B2N4O2S — CID 176617288

About 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene

15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 176617288) has the molecular formula C92H66B2N4O2S and a molecular weight of 1313.26 g/mol. Its IUPAC name is 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 176617288
• Molecular Formula: C92H66B2N4O2S
• Molecular Weight: 1313.26 g/mol
• Exact Mass: 1312.51
• IUPAC Name: 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(-n3c5ccccc5c5ccccc53)cc1O2)B1c2ccc(-n3c5ccccc5c5ccccc53)cc2Sc2cc(C(C)(C)C)cc(c21)N4c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C92H66B2N4O2S/c1-91(2,3)57-47-80-87-84(49-57)99-83-51-59(95-73-37-18-13-29-63(73)64-30-14-19-38-74(64)95)43-45-69(83)93(87)71-53-72-79(54-78(71)97(80)77-41-24-36-68-67-33-17-22-42-82(67)100-90(68)77)98(89-61(55-25-9-7-10-26-55)34-23-35-62(89)56-27-11-8-12-28-56)81-48-58(92(4,5)6)50-86-88(81)94(72)70-46-44-60(52-85(70)101-86)96-75-39-20-15-31-65(75)66-32-16-21-40-76(66)96/h7-54H,1-6H3
• InChIKey: XOQOTEJQZJDUHW-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 38.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.26
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene (CID 176617288) is 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(-n3c5ccccc5c5ccccc53)cc1O2)B1c2ccc(-n3c5ccccc5c5ccccc53)cc2Sc2cc(C(C)(C)C)cc(c21)N4c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is XOQOTEJQZJDUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H66B2N4O2S/c1-91(2,3)57-47-80-87-84(49-57)99-83-51-59(95-73-37-18-13-29-63(73)64-30-14-19-38-74(64)95)43-45-69(83)93(87)71-53-72-79(54-78(71)97(80)77-41-24-36-68-67-33-17-22-42-82(67)100-90(68)77)98(89-61(55-25-9-7-10-26-55)34-23-35-62(89)56-27-11-8-12-28-56)81-48-58(92(4,5)6)50-86-88(81)94(72)70-46-44-60(52-85(70)101-86)96-75-39-20-15-31-65(75)66-32-16-21-40-76(66)96/h7-54H,1-6H3.

What are the key properties of 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene?

15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1313.26 g/mol, XLogP of 20.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-ditert-butyl-9,31-di(carbazol-9-yl)-18-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-12-oxa-28-thia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 176617288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).