15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

C106H88B2N4O2 — CID 176617278

About 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 176617278) has the molecular formula C106H88B2N4O2 and a molecular weight of 1471.52 g/mol. Its IUPAC name is 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 176617278
• Molecular Formula: C106H88B2N4O2
• Molecular Weight: 1471.52 g/mol
• Exact Mass: 1470.71
• IUPAC Name: 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc1O2)B1c2ccccc2N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc(c21)N4c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C106H88B2N4O2/c1-103(2,3)69-50-54-86-80(56-69)81-57-70(104(4,5)6)51-55-87(81)109(86)73-52-53-83-96(62-73)113-97-61-72(106(10,11)12)60-94-99(97)108(83)85-63-84-90(64-91(85)112(94)101-76(67-36-21-15-22-37-67)43-30-44-77(101)68-38-23-16-24-39-68)110(89-48-31-45-79-78-40-25-28-49-95(78)114-102(79)89)92-58-71(105(7,8)9)59-93-98(92)107(84)82-46-26-27-47-88(82)111(93)100-74(65-32-17-13-18-33-65)41-29-42-75(100)66-34-19-14-20-35-66/h13-64H,1-12H3
• InChIKey: ZEQMLGFBKPEQRT-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 37.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.52
LogP ≤ 5	25.03
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 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (CID 176617278) is 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc1O2)B1c2ccccc2N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(C(C)(C)C)cc(c21)N4c1cccc2c1oc1ccccc12.

What is the InChIKey of 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is ZEQMLGFBKPEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H88B2N4O2/c1-103(2,3)69-50-54-86-80(56-69)81-57-70(104(4,5)6)51-55-87(81)109(86)73-52-53-83-96(62-73)113-97-61-72(106(10,11)12)60-94-99(97)108(83)85-63-84-90(64-91(85)112(94)101-76(67-36-21-15-22-37-67)43-30-44-77(101)68-38-23-16-24-39-68)110(89-48-31-45-79-78-40-25-28-49-95(78)114-102(79)89)92-58-71(105(7,8)9)59-93-98(92)107(84)82-46-26-27-47-88(82)111(93)100-74(65-32-17-13-18-33-65)41-29-42-75(100)66-34-19-14-20-35-66/h13-64H,1-12H3.

What are the key properties of 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1471.52 g/mol, XLogP of 25.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-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(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 176617278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).