3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline

C66H73N3O6 — CID 162505705

IUPAC3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline
SMILESCCC1(COCCCCCCOc2ccc(N(c3ccc(OCCCCCCOCC4(CC)COC4)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)COC1
InChIInChI=1S/C66H73N3O6/c1-3-65(46-72-47-65)44-70-37-17-5-7-19-39-74-55-33-29-50(30-34-55)67(51-31-35-56(36-32-51)75-40-20-8-6-18-38-71-45-66(4-2)48-73-49-66)52-41-53(68-61-25-13-9-21-57(61)58-22-10-14-26-62(58)68)43-54(42-52)69-63-27-15-11-23-59(63)60-24-12-16-28-64(60)69/h9-16,21-36,41-43H,3-8,17-20,37-40,44-49H2,1-2H3
InChIKeyJPXIOJMSIPYNJZ-UHFFFAOYSA-N
MW1004.33 g/mol
LogP16.12
Rot. Bonds27

About 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline

3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline (PubChem CID 162505705) has the molecular formula C66H73N3O6 and a molecular weight of 1004.33 g/mol. Its IUPAC name is 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline.

Molecular Properties

Compound Name3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline
PubChem CID162505705
Molecular FormulaC66H73N3O6
Molecular Weight1004.33 g/mol
Exact Mass1003.55
IUPAC Name3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline
SMILESCCC1(COCCCCCCOc2ccc(N(c3ccc(OCCCCCCOCC4(CC)COC4)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)COC1
InChIInChI=1S/C66H73N3O6/c1-3-65(46-72-47-65)44-70-37-17-5-7-19-39-74-55-33-29-50(30-34-55)67(51-31-35-56(36-32-51)75-40-20-8-6-18-38-71-45-66(4-2)48-73-49-66)52-41-53(68-61-25-13-9-21-57(61)58-22-10-14-26-62(58)68)43-54(42-52)69-63-27-15-11-23-59(63)60-24-12-16-28-64(60)69/h9-16,21-36,41-43H,3-8,17-20,37-40,44-49H2,1-2H3
InChIKeyJPXIOJMSIPYNJZ-UHFFFAOYSA-N
XLogP16.12
TPSA68.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.33
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline?
The IUPAC name of 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline (CID 162505705) is 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline.
What is the SMILES notation for 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline?
The canonical SMILES for 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline is CCC1(COCCCCCCOc2ccc(N(c3ccc(OCCCCCCOCC4(CC)COC4)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)COC1.
What is the InChIKey of 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline?
The InChIKey is JPXIOJMSIPYNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73N3O6/c1-3-65(46-72-47-65)44-70-37-17-5-7-19-39-74-55-33-29-50(30-34-55)67(51-31-35-56(36-32-51)75-40-20-8-6-18-38-71-45-66(4-2)48-73-49-66)52-41-53(68-61-25-13-9-21-57(61)58-22-10-14-26-62(58)68)43-54(42-52)69-63-27-15-11-23-59(63)60-24-12-16-28-64(60)69/h9-16,21-36,41-43H,3-8,17-20,37-40,44-49H2,1-2H3.
What are the key properties of 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline?
3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline has a molecular weight of 1004.33 g/mol, XLogP of 16.12, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(carbazol-9-yl)-N,N-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline is sourced from PubChem (CID 162505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).