[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

C50H56I2N3O3S+ — CID 123616462

IUPAC[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C50H55I2N3O3S/c1-6-7-14-31-53-44-27-25-38(51)34-42(44)49(2,3)46(53)29-23-36-21-22-37(48(36)55(40-17-10-8-11-18-40)41-19-12-9-13-20-41)24-30-47-50(4,5)43-35-39(52)26-28-45(43)54(47)32-15-16-33-59(56,57)58/h8-13,17-20,23-30,34-35H,6-7,14-16,21-22,31-33H2,1-5H3/p+1
InChIKeyUNMLJJNZZXEFPD-UHFFFAOYSA-O
MW1032.89 g/mol
LogP13.04
Rot. Bonds13

About [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium

[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (PubChem CID 123616462) has the molecular formula C50H56I2N3O3S+ and a molecular weight of 1032.89 g/mol. Its IUPAC name is [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.

Molecular Properties

Compound Name[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
PubChem CID123616462
Molecular FormulaC50H56I2N3O3S+
Molecular Weight1032.89 g/mol
Exact Mass1032.21
IUPAC Name[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
SMILESCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C50H55I2N3O3S/c1-6-7-14-31-53-44-27-25-38(51)34-42(44)49(2,3)46(53)29-23-36-21-22-37(48(36)55(40-17-10-8-11-18-40)41-19-12-9-13-20-41)24-30-47-50(4,5)43-35-39(52)26-28-45(43)54(47)32-15-16-33-59(56,57)58/h8-13,17-20,23-30,34-35H,6-7,14-16,21-22,31-33H2,1-5H3/p+1
InChIKeyUNMLJJNZZXEFPD-UHFFFAOYSA-O
XLogP13.04
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.89
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium with MolForge

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Related Compounds

[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597
(Z)-[(2E,5E)-2-[(2E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methyl-(trifluoromethylsulfonyl)azanium
CID 58332528
4-[(2E)-5-bromo-2-[(2E)-2-[(3E)-3-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58332596
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
[(2E,5E)-2,5-bis[(2Z)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diethylazanium
CID 59783084
[(2E,5E)-2,5-bis[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-tert-butylsulfinyl-phenylazanium
CID 143373418
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
4-[(2E)-5-chloro-2-[(2E)-2-[(3E)-3-[(2E)-2-[5-chloro-3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3H-indol-1-yl]butane-1-sulfonate
CID 59986177
4-[(2E)-5-iodo-2-[(2E)-2-[3-[(E)-2-(5-iodo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 135998003
benzenesulfonyl-[(2E)-2-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]-methylazanium
CID 123987291

Frequently Asked Questions

What is the IUPAC name of [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The IUPAC name of [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium (CID 123616462) is [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium.
What is the SMILES notation for [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The canonical SMILES for [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is CCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCS(=O)(=O)O)c4ccc(I)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(I)ccc21.
What is the InChIKey of [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
The InChIKey is UNMLJJNZZXEFPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H55I2N3O3S/c1-6-7-14-31-53-44-27-25-38(51)34-42(44)49(2,3)46(53)29-23-36-21-22-37(48(36)55(40-17-10-8-11-18-40)41-19-12-9-13-20-41)24-30-47-50(4,5)43-35-39(52)26-28-45(43)54(47)32-15-16-33-59(56,57)58/h8-13,17-20,23-30,34-35H,6-7,14-16,21-22,31-33H2,1-5H3/p+1.
What are the key properties of [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium?
[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium has a molecular weight of 1032.89 g/mol, XLogP of 13.04, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium is sourced from PubChem (CID 123616462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).