(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene

C39H25BN2O2 — CID 144548935

IUPAC(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene
SMILESC1=C(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccccc3C1=N2)Oc1ccccc1-4
InChIInChI=1S/C39H25BN2O2/c1-4-14-26(15-5-1)31-24-33-29-20-10-12-22-35(29)43-40-42-34(30-21-11-13-23-36(30)44-40)25-32(27-16-6-2-7-17-27)39(42)37(38(31)41-33)28-18-8-3-9-19-28/h1-25H/b38-37+
InChIKeyFQCDMAJMISMVRG-HEFFKOSUSA-N
MW564.45 g/mol
LogP8.79
Rot. Bonds3

About (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene

(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene (PubChem CID 144548935) has the molecular formula C39H25BN2O2 and a molecular weight of 564.45 g/mol. Its IUPAC name is (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene.

Molecular Properties

Compound Name(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene
PubChem CID144548935
Molecular FormulaC39H25BN2O2
Molecular Weight564.45 g/mol
Exact Mass564.20
IUPAC Name(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene
SMILESC1=C(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccccc3C1=N2)Oc1ccccc1-4
InChIInChI=1S/C39H25BN2O2/c1-4-14-26(15-5-1)31-24-33-29-20-10-12-22-35(29)43-40-42-34(30-21-11-13-23-36(30)44-40)25-32(27-16-6-2-7-17-27)39(42)37(38(31)41-33)28-18-8-3-9-19-28/h1-25H/b38-37+
InChIKeyFQCDMAJMISMVRG-HEFFKOSUSA-N
XLogP8.79
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene?
The IUPAC name of (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene (CID 144548935) is (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene.
What is the SMILES notation for (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene?
The canonical SMILES for (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene is C1=C(c2ccccc2)/C2=C(\c3ccccc3)c3c(-c4ccccc4)cc4n3B(Oc3ccccc3C1=N2)Oc1ccccc1-4.
What is the InChIKey of (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene?
The InChIKey is FQCDMAJMISMVRG-HEFFKOSUSA-N. The full InChI is InChI=1S/C39H25BN2O2/c1-4-14-26(15-5-1)31-24-33-29-20-10-12-22-35(29)43-40-42-34(30-21-11-13-23-36(30)44-40)25-32(27-16-6-2-7-17-27)39(42)37(38(31)41-33)28-18-8-3-9-19-28/h1-25H/b38-37+.
What are the key properties of (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene?
(2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene has a molecular weight of 564.45 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2,4,24-triphenyl-13,15-dioxa-25,26-diaza-14-borahexacyclo[12.10.1.13,6.07,12.016,21.022,25]hexacosa-1(24),2,4,6(26),7,9,11,16,18,20,22-undecaene is sourced from PubChem (CID 144548935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).