3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole

C31H30BNO3 — CID 147834563

IUPAC3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESCC1C=Cc2c(c3c(B4OC(C)(C)C(C)(C)O4)cc4c5ccccc5oc4c3n2-c2ccccc2)C1
InChIInChI=1S/C31H30BNO3/c1-19-15-16-25-23(17-19)27-24(32-35-30(2,3)31(4,5)36-32)18-22-21-13-9-10-14-26(21)34-29(22)28(27)33(25)20-11-7-6-8-12-20/h6-16,18-19H,17H2,1-5H3
InChIKeyHRTGPGLNFPOGOC-UHFFFAOYSA-N
MW475.40 g/mol
LogP7.03
Rot. Bonds2

About 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole

3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole (PubChem CID 147834563) has the molecular formula C31H30BNO3 and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole
PubChem CID147834563
Molecular FormulaC31H30BNO3
Molecular Weight475.40 g/mol
Exact Mass475.23
IUPAC Name3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole
SMILESCC1C=Cc2c(c3c(B4OC(C)(C)C(C)(C)O4)cc4c5ccccc5oc4c3n2-c2ccccc2)C1
InChIInChI=1S/C31H30BNO3/c1-19-15-16-25-23(17-19)27-24(32-35-30(2,3)31(4,5)36-32)18-22-21-13-9-10-14-26(21)34-29(22)28(27)33(25)20-11-7-6-8-12-20/h6-16,18-19H,17H2,1-5H3
InChIKeyHRTGPGLNFPOGOC-UHFFFAOYSA-N
XLogP7.03
TPSA36.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
CID 90014465
7-bromo-3-methyl-9-phenyl-3,4-dihydrocarbazole
CID 145280447
3-methyl-12-phenyl-4,11-dihydro-3H-indolo[2,3-a]carbazole
CID 177035992
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656547
5-(2,6-diphenylpyrimidin-4-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656553
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
4,4,5,5-tetramethyl-2-(3-methyl-10-phenyl-3,4-dihydroanthracen-9-yl)-1,3,2-dioxaborolane
CID 147149825
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]-3-methyl-11-phenyl-3,4-dihydroindolo[2,3-a]carbazole
CID 129209891
2-tert-butyl-5-(4-tert-butylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 174133174
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170924890
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425

Frequently Asked Questions

What is the IUPAC name of 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole (CID 147834563) is 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole is CC1C=Cc2c(c3c(B4OC(C)(C)C(C)(C)O4)cc4c5ccccc5oc4c3n2-c2ccccc2)C1.
What is the InChIKey of 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole?
The InChIKey is HRTGPGLNFPOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BNO3/c1-19-15-16-25-23(17-19)27-24(32-35-30(2,3)31(4,5)36-32)18-22-21-13-9-10-14-26(21)34-29(22)28(27)33(25)20-11-7-6-8-12-20/h6-16,18-19H,17H2,1-5H3.
What are the key properties of 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole?
3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole has a molecular weight of 475.40 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 147834563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).