12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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

C84H51B2F2N5O — CID 163674377

IUPAC12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccc(-c5ccccc5)cc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C84H51B2F2N5O/c87-67-32-14-20-38-73(67)92-71-36-18-12-30-63(71)85-65-50-66-81(51-77(65)89(56-26-8-3-9-27-56)78-46-57(47-79(92)83(78)85)90-69-34-16-10-28-59(69)61-42-40-54(44-75(61)90)52-22-4-1-5-23-52)94-82-49-58(48-80-84(82)86(66)64-31-13-19-37-72(64)93(80)74-39-21-15-33-68(74)88)91-70-35-17-11-29-60(70)62-43-41-55(45-76(62)91)53-24-6-2-7-25-53/h1-51H
InChIKeyJFJARILIEVSNTF-UHFFFAOYSA-N
MW1205.99 g/mol
LogP17.98
Rot. Bonds7

About 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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

12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 163674377) has the molecular formula C84H51B2F2N5O and a molecular weight of 1205.99 g/mol. Its IUPAC name is 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 Name12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 CID163674377
Molecular FormulaC84H51B2F2N5O
Molecular Weight1205.99 g/mol
Exact Mass1205.42
IUPAC Name12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccc(-c5ccccc5)cc32)cc2c1B4c1ccccc1N2c1ccccc1F
InChIInChI=1S/C84H51B2F2N5O/c87-67-32-14-20-38-73(67)92-71-36-18-12-30-63(71)85-65-50-66-81(51-77(65)89(56-26-8-3-9-27-56)78-46-57(47-79(92)83(78)85)90-69-34-16-10-28-59(69)61-42-40-54(44-75(61)90)52-22-4-1-5-23-52)94-82-49-58(48-80-84(82)86(66)64-31-13-19-37-72(64)93(80)74-39-21-15-33-68(74)88)91-70-35-17-11-29-60(70)62-43-41-55(45-76(62)91)53-24-6-2-7-25-53/h1-51H
InChIKeyJFJARILIEVSNTF-UHFFFAOYSA-N
XLogP17.98
TPSA28.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.99
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 163674377) is 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)cc1c32)N(c1ccccc1)c1cc(-n2c3ccccc3c3ccc(-c5ccccc5)cc32)cc2c1B4c1ccccc1N2c1ccccc1F.
What is the InChIKey of 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 JFJARILIEVSNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51B2F2N5O/c87-67-32-14-20-38-73(67)92-71-36-18-12-30-63(71)85-65-50-66-81(51-77(65)89(56-26-8-3-9-27-56)78-46-57(47-79(92)83(78)85)90-69-34-16-10-28-59(69)61-42-40-54(44-75(61)90)52-22-4-1-5-23-52)94-82-49-58(48-80-84(82)86(66)64-31-13-19-37-72(64)93(80)74-39-21-15-33-68(74)88)91-70-35-17-11-29-60(70)62-43-41-55(45-76(62)91)53-24-6-2-7-25-53/h1-51H.
What are the key properties of 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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?
12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 1205.99 g/mol, XLogP of 17.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,28-bis(2-fluorophenyl)-22-phenyl-15,25-bis(2-phenylcarbazol-9-yl)-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 163674377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).