4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline

C60H72N2O4 — CID 146625561

IUPAC4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
SMILESCCC1(COCCCCCCc2ccc(-c3c(Nc4ccccc4)ccc(-c4ccc(Nc5ccccc5)cc4)c3-c3ccc(CCCCCCOCC4(CC)COC4)cc3)cc2)COC1
InChIInChI=1S/C60H72N2O4/c1-3-59(43-65-44-59)41-63-39-17-7-5-11-19-47-25-29-50(30-26-47)57-55(49-33-35-54(36-34-49)61-52-21-13-9-14-22-52)37-38-56(62-53-23-15-10-16-24-53)58(57)51-31-27-48(28-32-51)20-12-6-8-18-40-64-42-60(4-2)45-66-46-60/h9-10,13-16,21-38,61-62H,3-8,11-12,17-20,39-46H2,1-2H3
InChIKeyNFLXDAKWFJOCEI-UHFFFAOYSA-N
MW885.25 g/mol
LogP15.27
Rot. Bonds27

About 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline

4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline (PubChem CID 146625561) has the molecular formula C60H72N2O4 and a molecular weight of 885.25 g/mol. Its IUPAC name is 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
PubChem CID146625561
Molecular FormulaC60H72N2O4
Molecular Weight885.25 g/mol
Exact Mass884.55
IUPAC Name4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
SMILESCCC1(COCCCCCCc2ccc(-c3c(Nc4ccccc4)ccc(-c4ccc(Nc5ccccc5)cc4)c3-c3ccc(CCCCCCOCC4(CC)COC4)cc3)cc2)COC1
InChIInChI=1S/C60H72N2O4/c1-3-59(43-65-44-59)41-63-39-17-7-5-11-19-47-25-29-50(30-26-47)57-55(49-33-35-54(36-34-49)61-52-21-13-9-14-22-52)37-38-56(62-53-23-15-10-16-24-53)58(57)51-31-27-48(28-32-51)20-12-6-8-18-40-64-42-60(4-2)45-66-46-60/h9-10,13-16,21-38,61-62H,3-8,11-12,17-20,39-46H2,1-2H3
InChIKeyNFLXDAKWFJOCEI-UHFFFAOYSA-N
XLogP15.27
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.25
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline?
The IUPAC name of 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline (CID 146625561) is 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline is CCC1(COCCCCCCc2ccc(-c3c(Nc4ccccc4)ccc(-c4ccc(Nc5ccccc5)cc4)c3-c3ccc(CCCCCCOCC4(CC)COC4)cc3)cc2)COC1.
What is the InChIKey of 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline?
The InChIKey is NFLXDAKWFJOCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N2O4/c1-3-59(43-65-44-59)41-63-39-17-7-5-11-19-47-25-29-50(30-26-47)57-55(49-33-35-54(36-34-49)61-52-21-13-9-14-22-52)37-38-56(62-53-23-15-10-16-24-53)58(57)51-31-27-48(28-32-51)20-12-6-8-18-40-64-42-60(4-2)45-66-46-60/h9-10,13-16,21-38,61-62H,3-8,11-12,17-20,39-46H2,1-2H3.
What are the key properties of 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline?
4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline has a molecular weight of 885.25 g/mol, XLogP of 15.27, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 146625561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).