15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

C72H43B2F2N5O — CID 148957404

IUPAC15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESFc1cc(F)cc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)O4)c1
InChIInChI=1S/C72H43B2F2N5O/c75-44-35-45(76)37-48(36-44)81-65-43-69-58(74-56-28-12-18-34-64(56)78(47-21-5-2-6-22-47)68-40-50(41-70(82-69)72(68)74)80-61-31-15-9-25-53(61)54-26-10-16-32-62(54)80)42-57(65)73-55-27-11-17-33-63(55)77(46-19-3-1-4-20-46)66-38-49(39-67(81)71(66)73)79-59-29-13-7-23-51(59)52-24-8-14-30-60(52)79/h1-43H
InChIKeyPRDDUMZEDLQSCY-UHFFFAOYSA-N
MW1053.79 g/mol
LogP14.65
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 148957404) has the molecular formula C72H43B2F2N5O and a molecular weight of 1053.79 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
PubChem CID148957404
Molecular FormulaC72H43B2F2N5O
Molecular Weight1053.79 g/mol
Exact Mass1053.36
IUPAC Name15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESFc1cc(F)cc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)O4)c1
InChIInChI=1S/C72H43B2F2N5O/c75-44-35-45(76)37-48(36-44)81-65-43-69-58(74-56-28-12-18-34-64(56)78(47-21-5-2-6-22-47)68-40-50(41-70(82-69)72(68)74)80-61-31-15-9-25-53(61)54-26-10-16-32-62(54)80)42-57(65)73-55-27-11-17-33-63(55)77(46-19-3-1-4-20-46)66-38-49(39-67(81)71(66)73)79-59-29-13-7-23-51(59)52-24-8-14-30-60(52)79/h1-43H
InChIKeyPRDDUMZEDLQSCY-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)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),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)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 148957404) is 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is Fc1cc(F)cc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)O4)c1.
What is the InChIKey of 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is PRDDUMZEDLQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43B2F2N5O/c75-44-35-45(76)37-48(36-44)81-65-43-69-58(74-56-28-12-18-34-64(56)78(47-21-5-2-6-22-47)68-40-50(41-70(82-69)72(68)74)80-61-31-15-9-25-53(61)54-26-10-16-32-62(54)80)42-57(65)73-55-27-11-17-33-63(55)77(46-19-3-1-4-20-46)66-38-49(39-67(81)71(66)73)79-59-29-13-7-23-51(59)52-24-8-14-30-60(52)79/h1-43H.
What are the key properties of 15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?
15,25-di(carbazol-9-yl)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),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)-22-(3,5-difluorophenyl)-12,28-diphenyl-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 148957404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).