5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene

C47H26BF5N2 — CID 177496660

IUPAC5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene
SMILESFc1c(F)c(F)c(/C2=c3\ccc4n3B(c3ccccc3)c3c(cccc3-c3ccccc3/C(c3ccccc3)=C3/C=CC2=N3)C=4c2ccccc2)c(F)c1F
InChIInChI=1S/C47H26BF5N2/c49-43-41(44(50)46(52)47(53)45(43)51)40-35-24-23-34(54-35)38(27-13-4-1-5-14-27)31-20-11-10-19-30(31)32-21-12-22-33-39(28-15-6-2-7-16-28)36-25-26-37(40)55(36)48(42(32)33)29-17-8-3-9-18-29/h1-26H/b38-34-,40-37+
InChIKeyIUPCEJQVVCBKAG-CLMKOASTSA-N
MW724.54 g/mol
LogP8.05
Rot. Bonds4

About 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene

5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene (PubChem CID 177496660) has the molecular formula C47H26BF5N2 and a molecular weight of 724.54 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene
PubChem CID177496660
Molecular FormulaC47H26BF5N2
Molecular Weight724.54 g/mol
Exact Mass724.21
IUPAC Name5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene
SMILESFc1c(F)c(F)c(/C2=c3\ccc4n3B(c3ccccc3)c3c(cccc3-c3ccccc3/C(c3ccccc3)=C3/C=CC2=N3)C=4c2ccccc2)c(F)c1F
InChIInChI=1S/C47H26BF5N2/c49-43-41(44(50)46(52)47(53)45(43)51)40-35-24-23-34(54-35)38(27-13-4-1-5-14-27)31-20-11-10-19-30(31)32-21-12-22-33-39(28-15-6-2-7-16-28)36-25-26-37(40)55(36)48(42(32)33)29-17-8-3-9-18-29/h1-26H/b38-34-,40-37+
InChIKeyIUPCEJQVVCBKAG-CLMKOASTSA-N
XLogP8.05
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.54
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene?
The IUPAC name of 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene (CID 177496660) is 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene.
What is the SMILES notation for 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene?
The canonical SMILES for 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene is Fc1c(F)c(F)c(/C2=c3\ccc4n3B(c3ccccc3)c3c(cccc3-c3ccccc3/C(c3ccccc3)=C3/C=CC2=N3)C=4c2ccccc2)c(F)c1F.
What is the InChIKey of 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene?
The InChIKey is IUPCEJQVVCBKAG-CLMKOASTSA-N. The full InChI is InChI=1S/C47H26BF5N2/c49-43-41(44(50)46(52)47(53)45(43)51)40-35-24-23-34(54-35)38(27-13-4-1-5-14-27)31-20-11-10-19-30(31)32-21-12-22-33-39(28-15-6-2-7-16-28)36-25-26-37(40)55(36)48(42(32)33)29-17-8-3-9-18-29/h1-26H/b38-34-,40-37+.
What are the key properties of 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene?
5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene has a molecular weight of 724.54 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,6-pentafluorophenyl)-10,23,25-triphenyl-24,26-diaza-23-borahexacyclo[19.3.1.16,9.04,24.011,16.017,22]hexacosa-1(25),2,4,6(26),7,9,11,13,15,17(22),18,20-dodecaene is sourced from PubChem (CID 177496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).