tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one

C56H54N2O6 — CID 157189033

IUPACtert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
SMILESC1=CC(n2c3ccccc3c3ccccc32)COC1.CC(C)(C)OC(=O)OC1C=CCOC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C17H15NO.C17H14O.C12H9N.C10H16O4/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-10,13H,11-12H2;1-14H;1-8,13H;4-5,8H,6-7H2,1-3H3/b;13-11+,14-12+;;
InChIKeyAPLZVCOQGKLMRZ-TVUNQYSRSA-N
MW851.06 g/mol
LogP13.12
Rot. Bonds6

About tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one

tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one (PubChem CID 157189033) has the molecular formula C56H54N2O6 and a molecular weight of 851.06 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Nametert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
PubChem CID157189033
Molecular FormulaC56H54N2O6
Molecular Weight851.06 g/mol
Exact Mass850.40
IUPAC Nametert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
SMILESC1=CC(n2c3ccccc3c3ccccc32)COC1.CC(C)(C)OC(=O)OC1C=CCOC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C17H15NO.C17H14O.C12H9N.C10H16O4/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-10,13H,11-12H2;1-14H;1-8,13H;4-5,8H,6-7H2,1-3H3/b;13-11+,14-12+;;
InChIKeyAPLZVCOQGKLMRZ-TVUNQYSRSA-N
XLogP13.12
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 513.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-difluoro-9H-carbazole;(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The IUPAC name of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one (CID 157189033) is tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one.
What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one is C1=CC(n2c3ccccc3c3ccccc32)COC1.CC(C)(C)OC(=O)OC1C=CCOC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
The InChIKey is APLZVCOQGKLMRZ-TVUNQYSRSA-N. The full InChI is InChI=1S/C17H15NO.C17H14O.C12H9N.C10H16O4/c1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-10(2,3)14-9(11)13-8-5-4-6-12-7-8/h1-10,13H,11-12H2;1-14H;1-8,13H;4-5,8H,6-7H2,1-3H3/b;13-11+,14-12+;;.
What are the key properties of tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one?
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one has a molecular weight of 851.06 g/mol, XLogP of 13.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one is sourced from PubChem (CID 157189033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).