N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine

C28H27BN2O3 — CID 145306479

IUPACN-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine
SMILESC/N=c1\c2ccccc2c2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2n1-c1ccccc1
InChIInChI=1S/C28H27BN2O3/c1-27(2)28(3,4)34-29(33-27)18-15-16-23-22(17-18)24-25(32-23)20-13-9-10-14-21(20)26(30-5)31(24)19-11-7-6-8-12-19/h6-17H,1-5H3/b30-26+
InChIKeyCZEHHRKNLZPBTC-URGPHPNLSA-N
MW450.35 g/mol
LogP5.36
Rot. Bonds2

About N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine

N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine (PubChem CID 145306479) has the molecular formula C28H27BN2O3 and a molecular weight of 450.35 g/mol. Its IUPAC name is N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine.

Molecular Properties

Compound NameN-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine
PubChem CID145306479
Molecular FormulaC28H27BN2O3
Molecular Weight450.35 g/mol
Exact Mass450.21
IUPAC NameN-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine
SMILESC/N=c1\c2ccccc2c2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2n1-c1ccccc1
InChIInChI=1S/C28H27BN2O3/c1-27(2)28(3,4)34-29(33-27)18-15-16-23-22(17-18)24-25(32-23)20-13-9-10-14-21(20)26(30-5)31(24)19-11-7-6-8-12-19/h6-17H,1-5H3/b30-26+
InChIKeyCZEHHRKNLZPBTC-URGPHPNLSA-N
XLogP5.36
TPSA48.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
5-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,2-b]indole
CID 67094792
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridin-9-one
CID 89182990
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
CID 169059379
4,4,5,5-tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 153437831
N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine
CID 146734080
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
5-bromo-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9,14-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;molecular hydrogen;hydroiodide
CID 163931465
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine?
The IUPAC name of N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine (CID 145306479) is N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine.
What is the SMILES notation for N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine?
The canonical SMILES for N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine is C/N=c1\c2ccccc2c2oc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2n1-c1ccccc1.
What is the InChIKey of N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine?
The InChIKey is CZEHHRKNLZPBTC-URGPHPNLSA-N. The full InChI is InChI=1S/C28H27BN2O3/c1-27(2)28(3,4)34-29(33-27)18-15-16-23-22(17-18)24-25(32-23)20-13-9-10-14-21(20)26(30-5)31(24)19-11-7-6-8-12-19/h6-17H,1-5H3/b30-26+.
What are the key properties of N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine?
N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine has a molecular weight of 450.35 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]isoquinolin-5-imine is sourced from PubChem (CID 145306479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).