diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium

C53H60N3O2+ — CID 154008344

IUPACdiphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(CC4CCCO4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CC1CCCO1
InChIInChI=1S/C53H60N3O2/c1-37-21-27-47-45(33-37)52(3,4)49(54(47)35-43-19-13-31-57-43)29-25-39-23-24-40(51(39)56(41-15-9-7-10-16-41)42-17-11-8-12-18-42)26-30-50-53(5,6)46-34-38(2)22-28-48(46)55(50)36-44-20-14-32-58-44/h7-12,15-18,21-22,25-30,33-34,43-44H,13-14,19-20,23-24,31-32,35-36H2,1-6H3/q+1
InChIKeyDOFITIGLVWXRRX-UHFFFAOYSA-N
MW771.08 g/mol
LogP11.95
Rot. Bonds8

About diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium

diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium (PubChem CID 154008344) has the molecular formula C53H60N3O2+ and a molecular weight of 771.08 g/mol. Its IUPAC name is diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium.

Molecular Properties

Compound Namediphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
PubChem CID154008344
Molecular FormulaC53H60N3O2+
Molecular Weight771.08 g/mol
Exact Mass770.47
IUPAC Namediphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(CC4CCCO4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CC1CCCO1
InChIInChI=1S/C53H60N3O2/c1-37-21-27-47-45(33-37)52(3,4)49(54(47)35-43-19-13-31-57-43)29-25-39-23-24-40(51(39)56(41-15-9-7-10-16-41)42-17-11-8-12-18-42)26-30-50-53(5,6)46-34-38(2)22-28-48(46)55(50)36-44-20-14-32-58-44/h7-12,15-18,21-22,25-30,33-34,43-44H,13-14,19-20,23-24,31-32,35-36H2,1-6H3/q+1
InChIKeyDOFITIGLVWXRRX-UHFFFAOYSA-N
XLogP11.95
TPSA27.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.08
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
[(2E,5E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 89449444
[(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
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
4-[2-[2-[3-[2-[1-[4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-diphenylazaniumylidenecyclopentylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
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CID 58965922
[2,5-bis[2-[1-(2-acetyloxyethyl)-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
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(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;dihexafluorophosphate
CID 158011622
[(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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium?
The IUPAC name of diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium (CID 154008344) is diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium.
What is the SMILES notation for diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium?
The canonical SMILES for diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(CC4CCCO4)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2CC1CCCO1.
What is the InChIKey of diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium?
The InChIKey is DOFITIGLVWXRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N3O2/c1-37-21-27-47-45(33-37)52(3,4)49(54(47)35-43-19-13-31-57-43)29-25-39-23-24-40(51(39)56(41-15-9-7-10-16-41)42-17-11-8-12-18-42)26-30-50-53(5,6)46-34-38(2)22-28-48(46)55(50)36-44-20-14-32-58-44/h7-12,15-18,21-22,25-30,33-34,43-44H,13-14,19-20,23-24,31-32,35-36H2,1-6H3/q+1.
What are the key properties of diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium?
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium has a molecular weight of 771.08 g/mol, XLogP of 11.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium is sourced from PubChem (CID 154008344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).