9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C32H40N2O5Si — CID 66834477

IUPAC9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)O[C@H](COc2ccc3c(c2)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C32H40N2O5Si/c1-30(2,3)40(8,9)37-18-26-25(38-32(6,7)39-26)17-36-20-11-13-23-22(15-20)28(35)27-21-12-10-19(16-33)14-24(21)34-29(27)31(23,4)5/h10-15,25-26,34H,17-18H2,1-9H3/t25-,26-/m1/s1
InChIKeyLWZHVGGBGUNXFJ-CLJLJLNGSA-N
MW560.77 g/mol
LogP6.83
Rot. Bonds6

About 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834477) has the molecular formula C32H40N2O5Si and a molecular weight of 560.77 g/mol. Its IUPAC name is 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834477
Molecular FormulaC32H40N2O5Si
Molecular Weight560.77 g/mol
Exact Mass560.27
IUPAC Name9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)O[C@H](COc2ccc3c(c2)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C32H40N2O5Si/c1-30(2,3)40(8,9)37-18-26-25(38-32(6,7)39-26)17-36-20-11-13-23-22(15-20)28(35)27-21-12-10-19(16-33)14-24(21)34-29(27)31(23,4)5/h10-15,25-26,34H,17-18H2,1-9H3/t25-,26-/m1/s1
InChIKeyLWZHVGGBGUNXFJ-CLJLJLNGSA-N
XLogP6.83
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Related Compounds

8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834106
6,6-dimethyl-11-oxo-9-propan-2-yloxy-5H-benzo[b]carbazole-3-carbonitrile
CID 66834393
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
CID 66835027
8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055
9-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3,8-dicarbonitrile
CID 135211199
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
CID 66834660
CID 66834660
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
CID 54586751
CID 66834618
CID 66834618
CID 66834617
CID 66834617
5-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,2-dimethyl-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaen-9-one
CID 66834458
8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834283

Frequently Asked Questions

What is the IUPAC name of 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834477) is 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)O[C@H](COc2ccc3c(c2)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is LWZHVGGBGUNXFJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H40N2O5Si/c1-30(2,3)40(8,9)37-18-26-25(38-32(6,7)39-26)17-36-20-11-13-23-22(15-20)28(35)27-21-12-10-19(16-33)14-24(21)34-29(27)31(23,4)5/h10-15,25-26,34H,17-18H2,1-9H3/t25-,26-/m1/s1.
What are the key properties of 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 560.77 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).