bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline

C53H48F6N4O4S2 — CID 178184320

IUPACbis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
SMILESCN1C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4c(ccc5ccccc45)C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccc3ccccc3c21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C51H48N3.C2F6NO4S2/c1-50(2)43-31-27-35-17-13-15-23-41(35)48(43)52(5)45(50)33-29-37-25-26-38(47(37)54(39-19-9-7-10-20-39)40-21-11-8-12-22-40)30-34-46-51(3,4)44-32-28-36-18-14-16-24-42(36)49(44)53(46)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-24,27-34H,25-26H2,1-6H3;/q+1;-1
InChIKeyRKFOKMDOZCHICF-UHFFFAOYSA-N
MW983.11 g/mol
LogP13.74
Rot. Bonds8

About bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline

bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline (PubChem CID 178184320) has the molecular formula C53H48F6N4O4S2 and a molecular weight of 983.11 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
PubChem CID178184320
Molecular FormulaC53H48F6N4O4S2
Molecular Weight983.11 g/mol
Exact Mass982.30
IUPAC Namebis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
SMILESCN1C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4c(ccc5ccccc45)C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccc3ccccc3c21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C51H48N3.C2F6NO4S2/c1-50(2)43-31-27-35-17-13-15-23-41(35)48(43)52(5)45(50)33-29-37-25-26-38(47(37)54(39-19-9-7-10-20-39)40-21-11-8-12-22-40)30-34-46-51(3,4)44-32-28-36-18-14-16-24-42(36)49(44)53(46)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-24,27-34H,25-26H2,1-6H3;/q+1;-1
InChIKeyRKFOKMDOZCHICF-UHFFFAOYSA-N
XLogP13.74
TPSA91.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.11
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline 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

1,3,3-trimethyl-2-[2-[3-[2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[g]indole
CID 174059195
1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole
CID 2735054
1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 59878167
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(N-naphthalen-2-ylanilino)cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-carboxylic acid
CID 135963016
1,3,3-trimethyl-2-[(1E,3E,5Z)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
CID 23550944
1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]benzo[g]indol-1-ium
CID 74062066
N-phenyl-N-[(5E)-5-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-2-[2-(1,1,3-trimethylcyclopenta[a]naphthalen-2-yl)ethenyl]cyclopenten-1-yl]aniline
CID 59958554
N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
CID 136608942
2-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-propoxycyclohexa-1,4-dien-1-yl]oxyethyl sulfate;(2Z)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
CID 91360502
N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-(trioxidanylsulfanyl)benzenesulfonamide
CID 59189267

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline (CID 178184320) is bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline is CN1C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4c(ccc5ccccc45)C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccc3ccccc3c21.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
The InChIKey is RKFOKMDOZCHICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N3.C2F6NO4S2/c1-50(2)43-31-27-35-17-13-15-23-41(35)48(43)52(5)45(50)33-29-37-25-26-38(47(37)54(39-19-9-7-10-20-39)40-21-11-8-12-22-40)30-34-46-51(3,4)44-32-28-36-18-14-16-24-42(36)49(44)53(46)6;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-24,27-34H,25-26H2,1-6H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline?
bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline has a molecular weight of 983.11 g/mol, XLogP of 13.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline is sourced from PubChem (CID 178184320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).