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

C50H55Br2N3O3S — CID 58332596

IUPAC4-[(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
SMILESCCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(Br)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C50H55Br2N3O3S/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
InChIKeyXKOOPNLIKFKNIC-UHFFFAOYSA-N
MW937.88 g/mol
LogP13.01
Rot. Bonds13

About 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

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 (PubChem CID 58332596) has the molecular formula C50H55Br2N3O3S and a molecular weight of 937.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID58332596
Molecular FormulaC50H55Br2N3O3S
Molecular Weight937.88 g/mol
Exact Mass935.23
IUPAC Name4-[(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
SMILESCCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(Br)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Br)ccc21
InChIInChI=1S/C50H55Br2N3O3S/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
InChIKeyXKOOPNLIKFKNIC-UHFFFAOYSA-N
XLogP13.01
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.88
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
[(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
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
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58332556
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
4-[(2E)-7-bromo-2-[(2E)-2-[(2Z,3E)-3-[(2E)-2-(7-bromo-1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]-2-[methyl-(4-methylphenyl)sulfonylazaniumylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58332459
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 58332507
[(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
[(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)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCS(=O)(=O)[O-])c4ccc(Br)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(Br)ccc21.
What is the InChIKey of 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?
The InChIKey is XKOOPNLIKFKNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55Br2N3O3S/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.
What are the key properties of 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?
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 has a molecular weight of 937.88 g/mol, XLogP of 13.01, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58332596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).