1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione

C82H100N2O6 — CID 102199896

IUPAC1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3ccc(C(=O)C(=O)c4ccc(-c5ccc(N(c6ccc(OCC(CC)CCCC)cc6)c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C82H100N2O6/c1-9-17-21-61(13-5)57-87-77-49-41-73(42-50-77)83(74-43-51-78(52-44-74)88-58-62(14-6)22-18-10-2)71-37-33-67(34-38-71)65-25-29-69(30-26-65)81(85)82(86)70-31-27-66(28-32-70)68-35-39-72(40-36-68)84(75-45-53-79(54-46-75)89-59-63(15-7)23-19-11-3)76-47-55-80(56-48-76)90-60-64(16-8)24-20-12-4/h25-56,61-64H,9-24,57-60H2,1-8H3
InChIKeyOQPPXYHQIKTBLW-UHFFFAOYSA-N
MW1209.71 g/mol
LogP23.41
Rot. Bonds39

About 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione

1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione (PubChem CID 102199896) has the molecular formula C82H100N2O6 and a molecular weight of 1209.71 g/mol. Its IUPAC name is 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
PubChem CID102199896
Molecular FormulaC82H100N2O6
Molecular Weight1209.71 g/mol
Exact Mass1208.76
IUPAC Name1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
SMILESCCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3ccc(C(=O)C(=O)c4ccc(-c5ccc(N(c6ccc(OCC(CC)CCCC)cc6)c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C82H100N2O6/c1-9-17-21-61(13-5)57-87-77-49-41-73(42-50-77)83(74-43-51-78(52-44-74)88-58-62(14-6)22-18-10-2)71-37-33-67(34-38-71)65-25-29-69(30-26-65)81(85)82(86)70-31-27-66(28-32-70)68-35-39-72(40-36-68)84(75-45-53-79(54-46-75)89-59-63(15-7)23-19-11-3)76-47-55-80(56-48-76)90-60-64(16-8)24-20-12-4/h25-56,61-64H,9-24,57-60H2,1-8H3
InChIKeyOQPPXYHQIKTBLW-UHFFFAOYSA-N
XLogP23.41
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.71
LogP ≤ 523.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione with MolForge

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Related Compounds

N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
N-[4-(2-ethylhexoxy)phenyl]-N-[4-[(2E,4E)-5-[N-[4-(2-ethylhexoxy)phenyl]-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]anilino]hexa-2,4-dien-2-yl]phenyl]-4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]aniline
CID 163422247
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
CID 90067763
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione (CID 102199896) is 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione is CCCCC(CC)COc1ccc(N(c2ccc(OCC(CC)CCCC)cc2)c2ccc(-c3ccc(C(=O)C(=O)c4ccc(-c5ccc(N(c6ccc(OCC(CC)CCCC)cc6)c6ccc(OCC(CC)CCCC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione?
The InChIKey is OQPPXYHQIKTBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H100N2O6/c1-9-17-21-61(13-5)57-87-77-49-41-73(42-50-77)83(74-43-51-78(52-44-74)88-58-62(14-6)22-18-10-2)71-37-33-67(34-38-71)65-25-29-69(30-26-65)81(85)82(86)70-31-27-66(28-32-70)68-35-39-72(40-36-68)84(75-45-53-79(54-46-75)89-59-63(15-7)23-19-11-3)76-47-55-80(56-48-76)90-60-64(16-8)24-20-12-4/h25-56,61-64H,9-24,57-60H2,1-8H3.
What are the key properties of 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione?
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione has a molecular weight of 1209.71 g/mol, XLogP of 23.41, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione is sourced from PubChem (CID 102199896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).