[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

C72H71F8N4O6S2+ — CID 137282369

IUPAC[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
SMILESCCCCCCCCc1c(F)c(F)c(S(=O)(=O)NC2=CC(=[N+](c3ccc(C)cc3)c3ccc(C)cc3)C=C/C2=C2\C(=O)C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3NS(=O)(=O)c3c(F)c(F)c(CCCCCCCC)c(F)c3F)=C2O)c(F)c1F
InChIInChI=1S/C72H70F8N4O6S2/c1-7-9-11-13-15-17-19-55-61(73)65(77)71(66(78)62(55)74)91(87,88)81-57-41-51(83(47-29-21-43(3)22-30-47)48-31-23-44(4)24-32-48)37-39-53(57)59-69(85)60(70(59)86)54-40-38-52(84(49-33-25-45(5)26-34-49)50-35-27-46(6)28-36-50)42-58(54)82-92(89,90)72-67(79)63(75)56(64(76)68(72)80)20-18-16-14-12-10-8-2/h21-42H,7-20H2,1-6H3,(H2,81,82,85,86)/p+1
InChIKeyFAPIXVQLQRVQQA-UHFFFAOYSA-O
MW1304.50 g/mol
LogP18.67
Rot. Bonds26

About [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium

[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (PubChem CID 137282369) has the molecular formula C72H71F8N4O6S2+ and a molecular weight of 1304.50 g/mol. Its IUPAC name is [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.

Molecular Properties

Compound Name[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
PubChem CID137282369
Molecular FormulaC72H71F8N4O6S2+
Molecular Weight1304.50 g/mol
Exact Mass1303.47
IUPAC Name[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
SMILESCCCCCCCCc1c(F)c(F)c(S(=O)(=O)NC2=CC(=[N+](c3ccc(C)cc3)c3ccc(C)cc3)C=C/C2=C2\C(=O)C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3NS(=O)(=O)c3c(F)c(F)c(CCCCCCCC)c(F)c3F)=C2O)c(F)c1F
InChIInChI=1S/C72H70F8N4O6S2/c1-7-9-11-13-15-17-19-55-61(73)65(77)71(66(78)62(55)74)91(87,88)81-57-41-51(83(47-29-21-43(3)22-30-47)48-31-23-44(4)24-32-48)37-39-53(57)59-69(85)60(70(59)86)54-40-38-52(84(49-33-25-45(5)26-34-49)50-35-27-46(6)28-36-50)42-58(54)82-92(89,90)72-67(79)63(75)56(64(76)68(72)80)20-18-16-14-12-10-8-2/h21-42H,7-20H2,1-6H3,(H2,81,82,85,86)/p+1
InChIKeyFAPIXVQLQRVQQA-UHFFFAOYSA-O
XLogP18.67
TPSA135.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.50
LogP ≤ 518.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-[(4-methylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-2-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(4-methylphenyl)sulfonylamino]phenyl]-3-oxocyclobuten-1-olate
CID 137282364
[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
[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-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 140934740
[(4E)-3-(cyclopentanecarbonylamino)-4-[3-[2-(cyclopentanecarbonylamino)-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 166592153
[(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
[(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
[4-[2-hydroxy-3-[4-[4-methyl-N-(3,5,5-trimethylhexyl)anilino]-2-(octanoylamino)phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-(octanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-(3,5,5-trimethylhexyl)azanium
CID 176545600
2-[4-[bis(2-ethylhexyl)amino]-2-(2,2-dimethylbutanoylamino)phenyl]-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2,2-dimethylbutanoylamino)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 169045390
(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
[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
CID 176540321
[3-(2,2-dimethylpropanoylamino)-4-[3-[2-(2,2-dimethylpropanoylamino)-4-[N-(2-hexyldecyl)-4-methoxyanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hexyldecyl)-(4-methylphenyl)azanium
CID 176545601

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?
The IUPAC name of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium (CID 137282369) is [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium.
What is the SMILES notation for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?
The canonical SMILES for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is CCCCCCCCc1c(F)c(F)c(S(=O)(=O)NC2=CC(=[N+](c3ccc(C)cc3)c3ccc(C)cc3)C=C/C2=C2\C(=O)C(c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3NS(=O)(=O)c3c(F)c(F)c(CCCCCCCC)c(F)c3F)=C2O)c(F)c1F.
What is the InChIKey of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?
The InChIKey is FAPIXVQLQRVQQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H70F8N4O6S2/c1-7-9-11-13-15-17-19-55-61(73)65(77)71(66(78)62(55)74)91(87,88)81-57-41-51(83(47-29-21-43(3)22-30-47)48-31-23-44(4)24-32-48)37-39-53(57)59-69(85)60(70(59)86)54-40-38-52(84(49-33-25-45(5)26-34-49)50-35-27-46(6)28-36-50)42-58(54)82-92(89,90)72-67(79)63(75)56(64(76)68(72)80)20-18-16-14-12-10-8-2/h21-42H,7-20H2,1-6H3,(H2,81,82,85,86)/p+1.
What are the key properties of [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium?
[(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium has a molecular weight of 1304.50 g/mol, XLogP of 18.67, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[2-hydroxy-3-[4-(4-methyl-N-(4-methylphenyl)anilino)-2-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]phenyl]-4-oxocyclobut-2-en-1-ylidene]-3-[(2,3,5,6-tetrafluoro-4-octylphenyl)sulfonylamino]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium is sourced from PubChem (CID 137282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).