[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate

C32H30N2O2 — CID 101429766

IUPAC[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate
SMILESCC(=O)OC[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C32H30N2O2/c1-23(35)36-22-24(34-31-19-8-4-15-27(31)28-16-5-9-20-32(28)34)12-10-11-21-33-29-17-6-2-13-25(29)26-14-3-7-18-30(26)33/h2-9,13-20,24H,10-12,21-22H2,1H3/t24-/m0/s1
InChIKeyAEAOZNVVZDOAIY-DEOSSOPVSA-N
MW474.60 g/mol
LogP7.88
Rot. Bonds8

About [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate

[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate (PubChem CID 101429766) has the molecular formula C32H30N2O2 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate.

Molecular Properties

Compound Name[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate
PubChem CID101429766
Molecular FormulaC32H30N2O2
Molecular Weight474.60 g/mol
Exact Mass474.23
IUPAC Name[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate
SMILESCC(=O)OC[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C32H30N2O2/c1-23(35)36-22-24(34-31-19-8-4-15-27(31)28-16-5-9-20-32(28)34)12-10-11-21-33-29-17-6-2-13-25(29)26-14-3-7-18-30(26)33/h2-9,13-20,24H,10-12,21-22H2,1H3/t24-/m0/s1
InChIKeyAEAOZNVVZDOAIY-DEOSSOPVSA-N
XLogP7.88
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate
CID 15462158
9-(4-methylsulfanylbutyl)carbazole
CID 177244640
9-(4-methylpentyl)carbazole
CID 153073309
[1-carbazol-9-yl-3-[1,3-di(carbazol-9-yl)propan-2-yloxy]propan-2-yl] acetate
CID 102420376
2-[3-(hydroxymethyl)carbazol-9-yl]ethyl acetate
CID 143174420
9-(4-pyrrol-1-ylbutyl)carbazole
CID 14745805
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
benzene;9-octylcarbazole
CID 175067369
4-carbazol-9-ylbutane-1-sulfonic acid
CID 87202884
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
1,4-bis(9-butylcarbazol-3-yl)-2,3-dihydroxybutane-1,4-dione
CID 19982347

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate?
The IUPAC name of [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate (CID 101429766) is [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate.
What is the SMILES notation for [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate?
The canonical SMILES for [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate is CC(=O)OC[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21.
What is the InChIKey of [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate?
The InChIKey is AEAOZNVVZDOAIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H30N2O2/c1-23(35)36-22-24(34-31-19-8-4-15-27(31)28-16-5-9-20-32(28)34)12-10-11-21-33-29-17-6-2-13-25(29)26-14-3-7-18-30(26)33/h2-9,13-20,24H,10-12,21-22H2,1H3/t24-/m0/s1.
What are the key properties of [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate?
[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate has a molecular weight of 474.60 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-di(carbazol-9-yl)hexyl] acetate is sourced from PubChem (CID 101429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).