4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C44H42N4O6S2 — CID 58693297

IUPAC4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(=CC2=C([O-])C(=CC3=[N+](CCSCc4ccccc4[N+](=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCSCc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C44H42N4O6S2/c1-43(2)33-15-7-11-19-37(33)45(21-23-55-27-29-13-5-9-17-35(29)47(51)52)39(43)25-31-41(49)32(42(31)50)26-40-44(3,4)34-16-8-12-20-38(34)46(40)22-24-56-28-30-14-6-10-18-36(30)48(53)54/h5-20,25-26H,21-24,27-28H2,1-4H3
InChIKeyIYUJQVNVTUPUEE-UHFFFAOYSA-N
MW786.98 g/mol
LogP8.55
Rot. Bonds14

About 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 58693297) has the molecular formula C44H42N4O6S2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID58693297
Molecular FormulaC44H42N4O6S2
Molecular Weight786.98 g/mol
Exact Mass786.25
IUPAC Name4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(=CC2=C([O-])C(=CC3=[N+](CCSCc4ccccc4[N+](=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCSCc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C44H42N4O6S2/c1-43(2)33-15-7-11-19-37(33)45(21-23-55-27-29-13-5-9-17-35(29)47(51)52)39(43)25-31-41(49)32(42(31)50)26-40-44(3,4)34-16-8-12-20-38(34)46(40)22-24-56-28-30-14-6-10-18-36(30)48(53)54/h5-20,25-26H,21-24,27-28H2,1-4H3
InChIKeyIYUJQVNVTUPUEE-UHFFFAOYSA-N
XLogP8.55
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702940
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 177455196
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
(2Z)-1-ethyl-2-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3,3-dimethylindole
CID 59197364
(4Z)-3-(dicyanomethylidene)-2-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[[1-(3,7-dimethyloctyl)-5-[[1-(3,7-dimethyloctyl)-2-[(Z)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-[1-(3,7-dimethyloctyl)-2-[(E)-[3-[(E)-[1-(3,7-dimethyloctyl)-3,3-dimethylindol-2-ylidene]methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]amino]-3,3-dimethylindol-1-ium-2-yl]methylidene]cyclobuten-1-olate
CID 177479551
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 53252304
(4E)-4-[[3,3-dimethyl-1-[6-[3-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenoxy]hexyl]indol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702949

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 58693297) is 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CC1(C)C(=CC2=C([O-])C(=CC3=[N+](CCSCc4ccccc4[N+](=O)[O-])c4ccccc4C3(C)C)C2=O)N(CCSCc2ccccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is IYUJQVNVTUPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O6S2/c1-43(2)33-15-7-11-19-37(33)45(21-23-55-27-29-13-5-9-17-35(29)47(51)52)39(43)25-31-41(49)32(42(31)50)26-40-44(3,4)34-16-8-12-20-38(34)46(40)22-24-56-28-30-14-6-10-18-36(30)48(53)54/h5-20,25-26H,21-24,27-28H2,1-4H3.
What are the key properties of 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 786.98 g/mol, XLogP of 8.55, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58693297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).