[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate

C57H69F9N5O5PS — CID 159990750

IUPAC[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate
SMILESCN(C)c1ccc(/C=C2/C=C(C=C3C=CC(=[N+](C)C)C=C3)CC2)cc1.COCCN(CCOC)c1ccc(/C=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H42N3O2.C23H27N2.CHF3O3S.F6P/c1-34(2)30-19-13-28(14-20-30)33(29-15-21-31(22-16-29)35(3)4)10-8-7-9-27-11-17-32(18-12-27)36(23-25-37-5)24-26-38-6;1-24(2)22-11-7-18(8-12-22)15-20-5-6-21(17-20)16-19-9-13-23(14-10-19)25(3)4;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h7-22H,23-26H2,1-6H3;7-17H,5-6H2,1-4H3;(H,5,6,7);/q2*+1;;-1/p-1
InChIKeyXPGWOASZHLPXIN-UHFFFAOYSA-M
MW1138.23 g/mol
LogP13.77
Rot. Bonds15

About [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate

[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate (PubChem CID 159990750) has the molecular formula C57H69F9N5O5PS and a molecular weight of 1138.23 g/mol. Its IUPAC name is [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate.

Molecular Properties

Compound Name[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate
PubChem CID159990750
Molecular FormulaC57H69F9N5O5PS
Molecular Weight1138.23 g/mol
Exact Mass1137.46
IUPAC Name[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate
SMILESCN(C)c1ccc(/C=C2/C=C(C=C3C=CC(=[N+](C)C)C=C3)CC2)cc1.COCCN(CCOC)c1ccc(/C=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H42N3O2.C23H27N2.CHF3O3S.F6P/c1-34(2)30-19-13-28(14-20-30)33(29-15-21-31(22-16-29)35(3)4)10-8-7-9-27-11-17-32(18-12-27)36(23-25-37-5)24-26-38-6;1-24(2)22-11-7-18(8-12-22)15-20-5-6-21(17-20)16-19-9-13-23(14-10-19)25(3)4;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h7-22H,23-26H2,1-6H3;7-17H,5-6H2,1-4H3;(H,5,6,7);/q2*+1;;-1/p-1
InChIKeyXPGWOASZHLPXIN-UHFFFAOYSA-M
XLogP13.77
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.23
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate with MolForge

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Related Compounds

[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20721960
[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 59879138
[4-[(2E,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952634
[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
CID 87545980
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819
[4-[(E)-1-[4-(dimethylamino)phenyl]-3-[4-[methyl-[5-oxo-5-[(4-oxo-1-sulfopentan-3-yl)amino]pentyl]amino]phenyl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 90365732
[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 15400348
(2E,5E)-2,5-bis[[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methylidene]cyclopentan-1-one
CID 53467285
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
(2E,5E)-2-[[4-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]phenyl]methylidene]-5-[[4-(diethylamino)phenyl]methylidene]cyclopentan-1-one
CID 53467510
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate?
The IUPAC name of [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate (CID 159990750) is [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate.
What is the SMILES notation for [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate?
The canonical SMILES for [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate is CN(C)c1ccc(/C=C2/C=C(C=C3C=CC(=[N+](C)C)C=C3)CC2)cc1.COCCN(CCOC)c1ccc(/C=C/C=C/C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate?
The InChIKey is XPGWOASZHLPXIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H42N3O2.C23H27N2.CHF3O3S.F6P/c1-34(2)30-19-13-28(14-20-30)33(29-15-21-31(22-16-29)35(3)4)10-8-7-9-27-11-17-32(18-12-27)36(23-25-37-5)24-26-38-6;1-24(2)22-11-7-18(8-12-22)15-20-5-6-21(17-20)16-19-9-13-23(14-10-19)25(3)4;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6/h7-22H,23-26H2,1-6H3;7-17H,5-6H2,1-4H3;(H,5,6,7);/q2*+1;;-1/p-1.
What are the key properties of [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate?
[4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate has a molecular weight of 1138.23 g/mol, XLogP of 13.77, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4E)-5-[4-[bis(2-methoxyethyl)amino]phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclopenten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoromethanesulfonate;hexafluorophosphate is sourced from PubChem (CID 159990750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).