(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C27H27BClNO2 — CID 68937346

IUPAC(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCC1(C)OB(c2cccc(/C=C3/c4ccc(Cl)cc4CCc4cccnc43)c2)OC1(C)C
InChIInChI=1S/C27H27BClNO2/c1-26(2)27(3,4)32-28(31-26)21-9-5-7-18(15-21)16-24-23-13-12-22(29)17-20(23)11-10-19-8-6-14-30-25(19)24/h5-9,12-17H,10-11H2,1-4H3/b24-16-
InChIKeyMRFADZSOOVLDPO-JLPGSUDCSA-N
MW443.78 g/mol
LogP5.72
Rot. Bonds2

About (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 68937346) has the molecular formula C27H27BClNO2 and a molecular weight of 443.78 g/mol. Its IUPAC name is (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID68937346
Molecular FormulaC27H27BClNO2
Molecular Weight443.78 g/mol
Exact Mass443.18
IUPAC Name(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCC1(C)OB(c2cccc(/C=C3/c4ccc(Cl)cc4CCc4cccnc43)c2)OC1(C)C
InChIInChI=1S/C27H27BClNO2/c1-26(2)27(3,4)32-28(31-26)21-9-5-7-18(15-21)16-24-23-13-12-22(29)17-20(23)11-10-19-8-6-14-30-25(19)24/h5-9,12-17H,10-11H2,1-4H3/b24-16-
InChIKeyMRFADZSOOVLDPO-JLPGSUDCSA-N
XLogP5.72
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.78
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 68937346) is (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CC1(C)OB(c2cccc(/C=C3/c4ccc(Cl)cc4CCc4cccnc43)c2)OC1(C)C.
What is the InChIKey of (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is MRFADZSOOVLDPO-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H27BClNO2/c1-26(2)27(3,4)32-28(31-26)21-9-5-7-18(15-21)16-24-23-13-12-22(29)17-20(23)11-10-19-8-6-14-30-25(19)24/h5-9,12-17H,10-11H2,1-4H3/b24-16-.
What are the key properties of (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
(2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 443.78 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-13-chloro-2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 68937346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).