15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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

C72H41B2F4N5O — CID 146996100

IUPAC15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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
SMILESFc1ccc(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C72H41B2F4N5O/c75-42-30-32-63(55(77)34-42)82-61-28-14-8-22-51(61)73-53-40-54-69(41-65(53)79(44-16-2-1-3-17-44)66-36-45(37-67(82)71(66)73)80-57-24-10-4-18-47(57)48-19-5-11-25-58(48)80)84-70-39-46(81-59-26-12-6-20-49(59)50-21-7-13-27-60(50)81)38-68-72(70)74(54)52-23-9-15-29-62(52)83(68)64-33-31-43(76)35-56(64)78/h1-41H
InChIKeyARCQXWSGTLFQLS-UHFFFAOYSA-N
MW1089.77 g/mol
LogP14.92
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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 146996100) has the molecular formula C72H41B2F4N5O and a molecular weight of 1089.77 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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 CID146996100
Molecular FormulaC72H41B2F4N5O
Molecular Weight1089.77 g/mol
Exact Mass1089.34
IUPAC Name15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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
SMILESFc1ccc(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C72H41B2F4N5O/c75-42-30-32-63(55(77)34-42)82-61-28-14-8-22-51(61)73-53-40-54-69(41-65(53)79(44-16-2-1-3-17-44)66-36-45(37-67(82)71(66)73)80-57-24-10-4-18-47(57)48-19-5-11-25-58(48)80)84-70-39-46(81-59-26-12-6-20-49(59)50-21-7-13-27-60(50)81)38-68-72(70)74(54)52-23-9-15-29-62(52)83(68)64-33-31-43(76)35-56(64)78/h1-41H
InChIKeyARCQXWSGTLFQLS-UHFFFAOYSA-N
XLogP14.92
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.77
LogP ≤ 514.92
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(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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 146996100) is 15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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 Fc1ccc(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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 ARCQXWSGTLFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41B2F4N5O/c75-42-30-32-63(55(77)34-42)82-61-28-14-8-22-51(61)73-53-40-54-69(41-65(53)79(44-16-2-1-3-17-44)66-36-45(37-67(82)71(66)73)80-57-24-10-4-18-47(57)48-19-5-11-25-58(48)80)84-70-39-46(81-59-26-12-6-20-49(59)50-21-7-13-27-60(50)81)38-68-72(70)74(54)52-23-9-15-29-62(52)83(68)64-33-31-43(76)35-56(64)78/h1-41H.
What are the key properties of 15,25-di(carbazol-9-yl)-12,28-bis(2,4-difluorophenyl)-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(2,4-difluorophenyl)-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 1089.77 g/mol, XLogP of 14.92, 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(2,4-difluorophenyl)-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 146996100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).