15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

C72H43B2F2N5O — CID 146807315

IUPAC15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
SMILESFc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C72H43B2F2N5O/c75-55-28-10-18-36-63(55)80-61-34-16-8-26-51(61)73-53-42-54-69(43-65(53)77(44-20-2-1-3-21-44)66-38-45(39-67(80)71(66)73)78-57-30-12-4-22-47(57)48-23-5-13-31-58(48)78)82-70-41-46(79-59-32-14-6-24-49(59)50-25-7-15-33-60(50)79)40-68-72(70)74(54)52-27-9-17-35-62(52)81(68)64-37-19-11-29-56(64)76/h1-43H
InChIKeyRZJIKLWBBNTKKC-UHFFFAOYSA-N
MW1053.79 g/mol
LogP14.65
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 146807315) has the molecular formula C72H43B2F2N5O and a molecular weight of 1053.79 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

Compound Name15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
PubChem CID146807315
Molecular FormulaC72H43B2F2N5O
Molecular Weight1053.79 g/mol
Exact Mass1053.36
IUPAC Name15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
SMILESFc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C72H43B2F2N5O/c75-55-28-10-18-36-63(55)80-61-34-16-8-26-51(61)73-53-42-54-69(43-65(53)77(44-20-2-1-3-21-44)66-38-45(39-67(80)71(66)73)78-57-30-12-4-22-47(57)48-23-5-13-31-58(48)78)82-70-41-46(79-59-32-14-6-24-49(59)50-25-7-15-33-60(50)79)40-68-72(70)74(54)52-27-9-17-35-62(52)81(68)64-37-19-11-29-56(64)76/h1-43H
InChIKeyRZJIKLWBBNTKKC-UHFFFAOYSA-N
XLogP14.65
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.79
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The IUPAC name of 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (CID 146807315) is 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.
What is the SMILES notation for 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The canonical SMILES for 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is Fc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F.
What is the InChIKey of 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
The InChIKey is RZJIKLWBBNTKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43B2F2N5O/c75-55-28-10-18-36-63(55)80-61-34-16-8-26-51(61)73-53-42-54-69(43-65(53)77(44-20-2-1-3-21-44)66-38-45(39-67(80)71(66)73)78-57-30-12-4-22-47(57)48-23-5-13-31-58(48)78)82-70-41-46(79-59-32-14-6-24-49(59)50-25-7-15-33-60(50)79)40-68-72(70)74(54)52-27-9-17-35-62(52)81(68)64-37-19-11-29-56(64)76/h1-43H.
What are the key properties of 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?
15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1053.79 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-di(carbazol-9-yl)-12,28-bis(2-fluorophenyl)-22-phenyl-18-oxa-12,22,28-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(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 146807315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).