15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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

C72H39B2F6N5O — CID 152860097

IUPAC15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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
SMILESFc1cc(F)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C72H39B2F6N5O/c75-40-30-53(77)71(54(78)31-40)84-61-28-14-8-22-49(61)73-51-38-52-67(39-63(51)81(42-16-2-1-3-17-42)64-34-43(35-65(84)69(64)73)82-57-24-10-4-18-45(57)46-19-5-11-25-58(46)82)86-68-37-44(83-59-26-12-6-20-47(59)48-21-7-13-27-60(48)83)36-66-70(68)74(52)50-23-9-15-29-62(50)85(66)72-55(79)32-41(76)33-56(72)80/h1-39H
InChIKeyTXIZUZAFKJUDOC-UHFFFAOYSA-N
MW1125.75 g/mol
LogP15.20
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 152860097) has the molecular formula C72H39B2F6N5O and a molecular weight of 1125.75 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 CID152860097
Molecular FormulaC72H39B2F6N5O
Molecular Weight1125.75 g/mol
Exact Mass1125.32
IUPAC Name15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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
SMILESFc1cc(F)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2c(F)cc(F)cc2F)c(F)c1
InChIInChI=1S/C72H39B2F6N5O/c75-40-30-53(77)71(54(78)31-40)84-61-28-14-8-22-49(61)73-51-38-52-67(39-63(51)81(42-16-2-1-3-17-42)64-34-43(35-65(84)69(64)73)82-57-24-10-4-18-45(57)46-19-5-11-25-58(46)82)86-68-37-44(83-59-26-12-6-20-47(59)48-21-7-13-27-60(48)83)36-66-70(68)74(52)50-23-9-15-29-62(50)85(66)72-55(79)32-41(76)33-56(72)80/h1-39H
InChIKeyTXIZUZAFKJUDOC-UHFFFAOYSA-N
XLogP15.20
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.75
LogP ≤ 515.20
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-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 152860097) is 15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 Fc1cc(F)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-n6c7ccccc7c7ccccc76)cc2c43)N(c2ccccc2)c2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2ccccc2N3c2c(F)cc(F)cc2F)c(F)c1.
What is the InChIKey of 15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 TXIZUZAFKJUDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H39B2F6N5O/c75-40-30-53(77)71(54(78)31-40)84-61-28-14-8-22-49(61)73-51-38-52-67(39-63(51)81(42-16-2-1-3-17-42)64-34-43(35-65(84)69(64)73)82-57-24-10-4-18-45(57)46-19-5-11-25-58(46)82)86-68-37-44(83-59-26-12-6-20-47(59)48-21-7-13-27-60(48)83)36-66-70(68)74(52)50-23-9-15-29-62(50)85(66)72-55(79)32-41(76)33-56(72)80/h1-39H.
What are the key properties of 15,25-di(carbazol-9-yl)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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)-22-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 1125.75 g/mol, XLogP of 15.20, 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-phenyl-12,28-bis(2,4,6-trifluorophenyl)-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 152860097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).