(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate

C36H25F5N2O2 — CID 15462158

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H25F5N2O2/c37-30-31(38)33(40)35(34(41)32(30)39)45-36(44)29(43-27-17-7-3-13-23(27)24-14-4-8-18-28(24)43)19-9-10-20-42-25-15-5-1-11-21(25)22-12-2-6-16-26(22)42/h1-8,11-18,29H,9-10,19-20H2/t29-/m0/s1
InChIKeyDVUMJQKHBBIDPS-LJAQVGFWSA-N
MW612.60 g/mol
LogP9.62
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate (PubChem CID 15462158) has the molecular formula C36H25F5N2O2 and a molecular weight of 612.60 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate
PubChem CID15462158
Molecular FormulaC36H25F5N2O2
Molecular Weight612.60 g/mol
Exact Mass612.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H25F5N2O2/c37-30-31(38)33(40)35(34(41)32(30)39)45-36(44)29(43-27-17-7-3-13-23(27)24-14-4-8-18-28(24)43)19-9-10-20-42-25-15-5-1-11-21(25)22-12-2-6-16-26(22)42/h1-8,11-18,29H,9-10,19-20H2/t29-/m0/s1
InChIKeyDVUMJQKHBBIDPS-LJAQVGFWSA-N
XLogP9.62
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,6-di(carbazol-9-yl)hexyl] acetate
CID 101429766
methyl (2S)-6-[(4-aminobenzoyl)amino]-2-carbazol-9-ylhexanoate
CID 67993117
9-(4-methylpentyl)carbazole
CID 153073309
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
9-(4-pyrrol-1-ylbutyl)carbazole
CID 14745805
ethyl 2-[(2R,4R)-1-(3-carbazol-9-ylpropyl)-4-hydroxypyrrolidin-2-yl]acetate
CID 11394891
tert-butyl 2-carbazol-9-ylbutanoate
CID 91602000
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 (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate (CID 15462158) is (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H](CCCCn1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate?
The InChIKey is DVUMJQKHBBIDPS-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H25F5N2O2/c37-30-31(38)33(40)35(34(41)32(30)39)45-36(44)29(43-27-17-7-3-13-23(27)24-14-4-8-18-28(24)43)19-9-10-20-42-25-15-5-1-11-21(25)22-12-2-6-16-26(22)42/h1-8,11-18,29H,9-10,19-20H2/t29-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate has a molecular weight of 612.60 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2,6-di(carbazol-9-yl)hexanoate is sourced from PubChem (CID 15462158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).