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

C114H144N4O12 — CID 164995772

IUPACN-[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
SMILESCCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3c(OCC)cccc3OCC(C)C)cc2C)c2ccc(-c3c(OCC(C)C)cccc3OCC(C)C)cc2C)ccc1C1=C(O)C(c2ccc(N(c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)cc2NC(=O)C(CC)CCCC)=C1O
InChIInChI=1S/C114H144N4O12/c1-24-29-35-81(26-3)113(121)115-91-61-87(117(93-53-45-83(57-77(93)20)105-97(123-28-5)37-31-38-98(105)124-63-70(6)7)94-54-46-84(58-78(94)21)106-99(125-64-71(8)9)39-32-40-100(106)126-65-72(10)11)49-51-89(91)109-111(119)110(112(109)120)90-52-50-88(62-92(90)116-114(122)82(27-4)36-30-25-2)118(95-55-47-85(59-79(95)22)107-101(127-66-73(12)13)41-33-42-102(107)128-67-74(14)15)96-56-48-86(60-80(96)23)108-103(129-68-75(16)17)43-34-44-104(108)130-69-76(18)19/h31-34,37-62,70-76,81-82,119-120H,24-30,35-36,63-69H2,1-23H3,(H,115,121)(H,116,122)
InChIKeyULCVYSVLLIXIIK-UHFFFAOYSA-N
MW1762.42 g/mol
LogP30.73
Rot. Bonds47

About 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

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 (PubChem CID 164995772) has the molecular formula C114H144N4O12 and a molecular weight of 1762.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164995772
Molecular FormulaC114H144N4O12
Molecular Weight1762.42 g/mol
Exact Mass1761.08
IUPAC NameN-[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
SMILESCCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3c(OCC)cccc3OCC(C)C)cc2C)c2ccc(-c3c(OCC(C)C)cccc3OCC(C)C)cc2C)ccc1C1=C(O)C(c2ccc(N(c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)cc2NC(=O)C(CC)CCCC)=C1O
InChIInChI=1S/C114H144N4O12/c1-24-29-35-81(26-3)113(121)115-91-61-87(117(93-53-45-83(57-77(93)20)105-97(123-28-5)37-31-38-98(105)124-63-70(6)7)94-54-46-84(58-78(94)21)106-99(125-64-71(8)9)39-32-40-100(106)126-65-72(10)11)49-51-89(91)109-111(119)110(112(109)120)90-52-50-88(62-92(90)116-114(122)82(27-4)36-30-25-2)118(95-55-47-85(59-79(95)22)107-101(127-66-73(12)13)41-33-42-102(107)128-67-74(14)15)96-56-48-86(60-80(96)23)108-103(129-68-75(16)17)43-34-44-104(108)130-69-76(18)19/h31-34,37-62,70-76,81-82,119-120H,24-30,35-36,63-69H2,1-23H3,(H,115,121)(H,116,122)
InChIKeyULCVYSVLLIXIIK-UHFFFAOYSA-N
XLogP30.73
TPSA178.98 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds47
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.42
LogP ≤ 530.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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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
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007
2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
CID 164756152
[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium
CID 137296013
(2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium
CID 137295881
N-[5-(diethylamino)-2-methylphenyl]-2-ethylhexanamide
CID 146667862
[(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
CID 137295912
(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
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
2-amino-N-[2-(2-methylpropoxy)phenyl]hexanamide
CID 60928386
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
[7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium
CID 159125143

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)C(=O)Nc1cc(N(c2ccc(-c3c(OCC)cccc3OCC(C)C)cc2C)c2ccc(-c3c(OCC(C)C)cccc3OCC(C)C)cc2C)ccc1C1=C(O)C(c2ccc(N(c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)c3ccc(-c4c(OCC(C)C)cccc4OCC(C)C)cc3C)cc2NC(=O)C(CC)CCCC)=C1O.
What is the InChIKey of 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?
The InChIKey is ULCVYSVLLIXIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H144N4O12/c1-24-29-35-81(26-3)113(121)115-91-61-87(117(93-53-45-83(57-77(93)20)105-97(123-28-5)37-31-38-98(105)124-63-70(6)7)94-54-46-84(58-78(94)21)106-99(125-64-71(8)9)39-32-40-100(106)126-65-72(10)11)49-51-89(91)109-111(119)110(112(109)120)90-52-50-88(62-92(90)116-114(122)82(27-4)36-30-25-2)118(95-55-47-85(59-79(95)22)107-101(127-66-73(12)13)41-33-42-102(107)128-67-74(14)15)96-56-48-86(60-80(96)23)108-103(129-68-75(16)17)43-34-44-104(108)130-69-76(18)19/h31-34,37-62,70-76,81-82,119-120H,24-30,35-36,63-69H2,1-23H3,(H,115,121)(H,116,122).
What are the key properties of 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?
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 has a molecular weight of 1762.42 g/mol, XLogP of 30.73, 47 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164995772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).