bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

C43H40Br2Cl2N3+ — CID 162181155

IUPACbis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCN1C(=CC=C2CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccc(Br)cc2)c2ccc(Br)cc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C43H40Br2Cl2N3/c1-42(2)35-25-31(46)15-21-37(35)48(5)39(42)23-9-27-7-8-28(10-24-40-43(3,4)36-26-32(47)16-22-38(36)49(40)6)41(27)50(33-17-11-29(44)12-18-33)34-19-13-30(45)14-20-34/h9-26H,7-8H2,1-6H3/q+1
InChIKeyBVBITPHJKXLYJT-UHFFFAOYSA-N
MW829.53 g/mol
LogP13.06
Rot. Bonds4

About bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium

bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (PubChem CID 162181155) has the molecular formula C43H40Br2Cl2N3+ and a molecular weight of 829.53 g/mol. Its IUPAC name is bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.

Molecular Properties

Compound Namebis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
PubChem CID162181155
Molecular FormulaC43H40Br2Cl2N3+
Molecular Weight829.53 g/mol
Exact Mass826.10
IUPAC Namebis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
SMILESCN1C(=CC=C2CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccc(Br)cc2)c2ccc(Br)cc2)C(C)(C)c2cc(Cl)ccc21
InChIInChI=1S/C43H40Br2Cl2N3/c1-42(2)35-25-31(46)15-21-37(35)48(5)39(42)23-9-27-7-8-28(10-24-40-43(3,4)36-26-32(47)16-22-38(36)49(40)6)41(27)50(33-17-11-29(44)12-18-33)34-19-13-30(45)14-20-34/h9-26H,7-8H2,1-6H3/q+1
InChIKeyBVBITPHJKXLYJT-UHFFFAOYSA-N
XLogP13.06
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.53
LogP ≤ 513.06
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 bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The IUPAC name of bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium (CID 162181155) is bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium.
What is the SMILES notation for bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The canonical SMILES for bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is CN1C(=CC=C2CC/C(=C\C=C3\N(C)c4ccc(Cl)cc4C3(C)C)C2=[N+](c2ccc(Br)cc2)c2ccc(Br)cc2)C(C)(C)c2cc(Cl)ccc21.
What is the InChIKey of bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
The InChIKey is BVBITPHJKXLYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40Br2Cl2N3/c1-42(2)35-25-31(46)15-21-37(35)48(5)39(42)23-9-27-7-8-28(10-24-40-43(3,4)36-26-32(47)16-22-38(36)49(40)6)41(27)50(33-17-11-29(44)12-18-33)34-19-13-30(45)14-20-34/h9-26H,7-8H2,1-6H3/q+1.
What are the key properties of bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium?
bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium has a molecular weight of 829.53 g/mol, XLogP of 13.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromophenyl)-[(2E)-2-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-[2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium is sourced from PubChem (CID 162181155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).