N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine

C44H46F4N2O2 — CID 86690533

IUPACN-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine
SMILESCCCCC(CC)Cn1c2ccc(C(=NO)c3c(C)cc(C)cc3C)cc2c2cc(Cc3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C44H46F4N2O2/c1-6-8-11-30(7-2)25-50-39-19-16-32(41(49-51)40-28(4)20-27(3)21-29(40)5)23-37(39)38-24-33(35-12-9-10-13-36(35)42(38)50)22-31-14-17-34(18-15-31)52-26-44(47,48)43(45)46/h9-10,12-21,23-24,30,43,51H,6-8,11,22,25-26H2,1-5H3
InChIKeyDYROSUDVYHINEG-UHFFFAOYSA-N
MW710.86 g/mol
LogP12.19
Rot. Bonds14

About N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine

N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine (PubChem CID 86690533) has the molecular formula C44H46F4N2O2 and a molecular weight of 710.86 g/mol. Its IUPAC name is N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine
PubChem CID86690533
Molecular FormulaC44H46F4N2O2
Molecular Weight710.86 g/mol
Exact Mass710.35
IUPAC NameN-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine
SMILESCCCCC(CC)Cn1c2ccc(C(=NO)c3c(C)cc(C)cc3C)cc2c2cc(Cc3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
InChIInChI=1S/C44H46F4N2O2/c1-6-8-11-30(7-2)25-50-39-19-16-32(41(49-51)40-28(4)20-27(3)21-29(40)5)23-37(39)38-24-33(35-12-9-10-13-36(35)42(38)50)22-31-14-17-34(18-15-31)52-26-44(47,48)43(45)46/h9-10,12-21,23-24,30,43,51H,6-8,11,22,25-26H2,1-5H3
InChIKeyDYROSUDVYHINEG-UHFFFAOYSA-N
XLogP12.19
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine?
The IUPAC name of N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine (CID 86690533) is N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine?
The canonical SMILES for N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine is CCCCC(CC)Cn1c2ccc(C(=NO)c3c(C)cc(C)cc3C)cc2c2cc(Cc3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21.
What is the InChIKey of N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine?
The InChIKey is DYROSUDVYHINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F4N2O2/c1-6-8-11-30(7-2)25-50-39-19-16-32(41(49-51)40-28(4)20-27(3)21-29(40)5)23-37(39)38-24-33(35-12-9-10-13-36(35)42(38)50)22-31-14-17-34(18-15-31)52-26-44(47,48)43(45)46/h9-10,12-21,23-24,30,43,51H,6-8,11,22,25-26H2,1-5H3.
What are the key properties of N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine?
N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine has a molecular weight of 710.86 g/mol, XLogP of 12.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[11-(2-ethylhexyl)-5-[[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]benzo[a]carbazol-8-yl]-(2,4,6-trimethylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 86690533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).