15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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

C72H42B2F3N5O — CID 148985129

IUPAC15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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
SMILESFc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C72H42B2F3N5O/c75-53-25-7-16-34-62(53)80-60-32-14-5-23-49(60)73-51-41-52-69(42-65(51)82(64-36-18-9-27-55(64)77)67-38-43(37-66(80)71(67)73)78-56-28-10-1-19-45(56)46-20-2-11-29-57(46)78)83-70-40-44(79-58-30-12-3-21-47(58)48-22-4-13-31-59(48)79)39-68-72(70)74(52)50-24-6-15-33-61(50)81(68)63-35-17-8-26-54(63)76/h1-42H
InChIKeyPWNFCYKVMAEWBL-UHFFFAOYSA-N
MW1071.78 g/mol
LogP14.79
Rot. Bonds5

About 15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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 148985129) has the molecular formula C72H42B2F3N5O and a molecular weight of 1071.78 g/mol. Its IUPAC name is 15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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 CID148985129
Molecular FormulaC72H42B2F3N5O
Molecular Weight1071.78 g/mol
Exact Mass1071.35
IUPAC Name15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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
SMILESFc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C72H42B2F3N5O/c75-53-25-7-16-34-62(53)80-60-32-14-5-23-49(60)73-51-41-52-69(42-65(51)82(64-36-18-9-27-55(64)77)67-38-43(37-66(80)71(67)73)78-56-28-10-1-19-45(56)46-20-2-11-29-57(46)78)83-70-40-44(79-58-30-12-3-21-47(58)48-22-4-13-31-59(48)79)39-68-72(70)74(52)50-24-6-15-33-61(50)81(68)63-35-17-8-26-54(63)76/h1-42H
InChIKeyPWNFCYKVMAEWBL-UHFFFAOYSA-N
XLogP14.79
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.78
LogP ≤ 514.79
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)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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 148985129) is 15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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 Fc1ccccc1N1c2ccccc2B2c3cc4c(cc3Oc3cc(-n5c6ccccc6c6ccccc65)cc1c32)N(c1ccccc1F)c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1ccccc1N2c1ccccc1F.
What is the InChIKey of 15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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 PWNFCYKVMAEWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42B2F3N5O/c75-53-25-7-16-34-62(53)80-60-32-14-5-23-49(60)73-51-41-52-69(42-65(51)82(64-36-18-9-27-55(64)77)67-38-43(37-66(80)71(67)73)78-56-28-10-1-19-45(56)46-20-2-11-29-57(46)78)83-70-40-44(79-58-30-12-3-21-47(58)48-22-4-13-31-59(48)79)39-68-72(70)74(52)50-24-6-15-33-61(50)81(68)63-35-17-8-26-54(63)76/h1-42H.
What are the key properties of 15,25-di(carbazol-9-yl)-12,22,28-tris(2-fluorophenyl)-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)-12,22,28-tris(2-fluorophenyl)-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 1071.78 g/mol, XLogP of 14.79, 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)-12,22,28-tris(2-fluorophenyl)-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 148985129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).