2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate

C104H94N4O4-2 — CID 164756152

IUPAC2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
SMILESCCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3ccccc3-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)ccc1C1C([O-])C(c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4ccccc4-c4ccccc4)cc3)cc2NC(=O)C(CC)CCCC)C1[O-]
InChIInChI=1S/C104H94N4O4/c1-5-9-31-71(7-3)103(111)105-97-69-85(107(81-57-49-77(50-58-81)91-45-27-23-41-87(91)73-33-15-11-16-34-73)82-59-51-78(52-60-82)92-46-28-24-42-88(92)74-35-17-12-18-36-74)65-67-95(97)99-101(109)100(102(99)110)96-68-66-86(70-98(96)106-104(112)72(8-4)32-10-6-2)108(83-61-53-79(54-62-83)93-47-29-25-43-89(93)75-37-19-13-20-38-75)84-63-55-80(56-64-84)94-48-30-26-44-90(94)76-39-21-14-22-40-76/h11-30,33-72,99-102H,5-10,31-32H2,1-4H3,(H,105,111)(H,106,112)/q-2
InChIKeyJIWWPGOOUZHOHL-UHFFFAOYSA-N
MW1463.92 g/mol
LogP25.61
Rot. Bonds28

About 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate

2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate (PubChem CID 164756152) has the molecular formula C104H94N4O4-2 and a molecular weight of 1463.92 g/mol. Its IUPAC name is 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
PubChem CID164756152
Molecular FormulaC104H94N4O4-2
Molecular Weight1463.92 g/mol
Exact Mass1462.73
IUPAC Name2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
SMILESCCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3ccccc3-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)ccc1C1C([O-])C(c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4ccccc4-c4ccccc4)cc3)cc2NC(=O)C(CC)CCCC)C1[O-]
InChIInChI=1S/C104H94N4O4/c1-5-9-31-71(7-3)103(111)105-97-69-85(107(81-57-49-77(50-58-81)91-45-27-23-41-87(91)73-33-15-11-16-34-73)82-59-51-78(52-60-82)92-46-28-24-42-88(92)74-35-17-12-18-36-74)65-67-95(97)99-101(109)100(102(99)110)96-68-66-86(70-98(96)106-104(112)72(8-4)32-10-6-2)108(83-61-53-79(54-62-83)93-47-29-25-43-89(93)75-37-19-13-20-38-75)84-63-55-80(56-64-84)94-48-30-26-44-90(94)76-39-21-14-22-40-76/h11-30,33-72,99-102H,5-10,31-32H2,1-4H3,(H,105,111)(H,106,112)/q-2
InChIKeyJIWWPGOOUZHOHL-UHFFFAOYSA-N
XLogP25.61
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001463.92
LogP ≤ 525.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
CID 134295491
4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 137295886
N-[5-(diethylamino)-2-methylphenyl]-2-ethylhexanamide
CID 146667862
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
2,4-bis[2-(2-ethylhexanoylamino)-4-[2-methyl-N-[2-methyl-4-(2-phenylphenyl)phenyl]-4-(2-phenylphenyl)anilino]phenyl]cyclobuta-1,3-diene-1,3-diolate;2,4-bis[6-[2-methyl-N-[2-methyl-4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]-4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)anilino]-1-(pentanoylamino)naphthalen-2-yl]cyclobuta-1,3-diene-1,3-diolate
CID 164951842
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435
N-[2-[3-[4-[4-[2,6-bis(2-methylpropoxy)phenyl]-N-[4-[2,6-bis(2-methylpropoxy)phenyl]-2-methylphenyl]-2-methylanilino]-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-5-[N-[4-[2,6-bis(2-methylpropoxy)phenyl]-2-methylphenyl]-4-[2-ethoxy-6-(2-methylpropoxy)phenyl]-2-methylanilino]phenyl]-2-ethylhexanamide
CID 164995772
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
(2S)-2-amino-N-(2-phenylphenyl)hexanamide
CID 103830910
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate
CID 137282401

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate (CID 164756152) is 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate is CCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3ccccc3-c3ccccc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)ccc1C1C([O-])C(c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4ccccc4-c4ccccc4)cc3)cc2NC(=O)C(CC)CCCC)C1[O-].
What is the InChIKey of 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate?
The InChIKey is JIWWPGOOUZHOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H94N4O4/c1-5-9-31-71(7-3)103(111)105-97-69-85(107(81-57-49-77(50-58-81)91-45-27-23-41-87(91)73-33-15-11-16-34-73)82-59-51-78(52-60-82)92-46-28-24-42-88(92)74-35-17-12-18-36-74)65-67-95(97)99-101(109)100(102(99)110)96-68-66-86(70-98(96)106-104(112)72(8-4)32-10-6-2)108(83-61-53-79(54-62-83)93-47-29-25-43-89(93)75-37-19-13-20-38-75)84-63-55-80(56-64-84)94-48-30-26-44-90(94)76-39-21-14-22-40-76/h11-30,33-72,99-102H,5-10,31-32H2,1-4H3,(H,105,111)(H,106,112)/q-2.
What are the key properties of 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate?
2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate has a molecular weight of 1463.92 g/mol, XLogP of 25.61, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 164756152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).