[(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

C44H45ClN3+ — CID 89449444

IUPAC[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C44H45ClN3/c1-30-18-24-38-36(28-30)43(2,3)40(46(38)6)26-21-31-19-20-32(22-27-41-44(4,5)37-29-33(45)23-25-39(37)47(41)7)42(31)48(34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-18,21-29H,19-20H2,1-7H3/q+1
InChIKeyIEVWBYGNELYODI-UHFFFAOYSA-N
MW651.32 g/mol
LogP11.19
Rot. Bonds4

About [(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

[(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 (PubChem CID 89449444) has the molecular formula C44H45ClN3+ and a molecular weight of 651.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89449444
Molecular FormulaC44H45ClN3+
Molecular Weight651.32 g/mol
Exact Mass650.33
IUPAC Name[(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C
InChIInChI=1S/C44H45ClN3/c1-30-18-24-38-36(28-30)43(2,3)40(46(38)6)26-21-31-19-20-32(22-27-41-44(4,5)37-29-33(45)23-25-39(37)47(41)7)42(31)48(34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-18,21-29H,19-20H2,1-7H3/q+1
InChIKeyIEVWBYGNELYODI-UHFFFAOYSA-N
XLogP11.19
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.32
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C.
What is the InChIKey of [(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?
The InChIKey is IEVWBYGNELYODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN3/c1-30-18-24-38-36(28-30)43(2,3)40(46(38)6)26-21-31-19-20-32(22-27-41-44(4,5)37-29-33(45)23-25-39(37)47(41)7)42(31)48(34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-18,21-29H,19-20H2,1-7H3/q+1.
What are the key properties of [(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?
[(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 has a molecular weight of 651.32 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89449444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).