11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde

C35H33F4NO3 — CID 86690530

IUPAC11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C=O)c3ccccc3c21
InChIInChI=1S/C35H33F4NO3/c1-3-5-10-22(4-2)19-40-30-16-15-23(33(42)27-13-8-9-14-31(27)43-21-35(38,39)34(36)37)17-28(30)29-18-24(20-41)25-11-6-7-12-26(25)32(29)40/h6-9,11-18,20,22,34H,3-5,10,19,21H2,1-2H3
InChIKeyYABKTUKMFIWEDF-UHFFFAOYSA-N
MW591.65 g/mol
LogP9.49
Rot. Bonds13

About 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde

11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde (PubChem CID 86690530) has the molecular formula C35H33F4NO3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde.

Molecular Properties

Compound Name11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde
PubChem CID86690530
Molecular FormulaC35H33F4NO3
Molecular Weight591.65 g/mol
Exact Mass591.24
IUPAC Name11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde
SMILESCCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C=O)c3ccccc3c21
InChIInChI=1S/C35H33F4NO3/c1-3-5-10-22(4-2)19-40-30-16-15-23(33(42)27-13-8-9-14-31(27)43-21-35(38,39)34(36)37)17-28(30)29-18-24(20-41)25-11-6-7-12-26(25)32(29)40/h6-9,11-18,20,22,34H,3-5,10,19,21H2,1-2H3
InChIKeyYABKTUKMFIWEDF-UHFFFAOYSA-N
XLogP9.49
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde?
The IUPAC name of 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde (CID 86690530) is 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde.
What is the SMILES notation for 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde?
The canonical SMILES for 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde is CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C=O)c3ccccc3c21.
What is the InChIKey of 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde?
The InChIKey is YABKTUKMFIWEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F4NO3/c1-3-5-10-22(4-2)19-40-30-16-15-23(33(42)27-13-8-9-14-31(27)43-21-35(38,39)34(36)37)17-28(30)29-18-24(20-41)25-11-6-7-12-26(25)32(29)40/h6-9,11-18,20,22,34H,3-5,10,19,21H2,1-2H3.
What are the key properties of 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde?
11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde has a molecular weight of 591.65 g/mol, XLogP of 9.49, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-ethylhexyl)-8-[2-(2,2,3,3-tetrafluoropropoxy)benzoyl]benzo[a]carbazole-5-carbaldehyde is sourced from PubChem (CID 86690530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).