2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C44H34N3O2+ — CID 59685476

IUPAC2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C44H33N3O2/c1-44(2)36-27-29(43(48)49)18-24-41(36)45(3)42(44)25-17-28-16-23-40-35(26-28)34-12-6-9-15-39(34)47(40)31-21-19-30(20-22-31)46-37-13-7-4-10-32(37)33-11-5-8-14-38(33)46/h4-27H,1-3H3/p+1
InChIKeyGTDJPLANVIMPTK-UHFFFAOYSA-O
MW636.78 g/mol
LogP10.30
Rot. Bonds5

About 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 59685476) has the molecular formula C44H34N3O2+ and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
PubChem CID59685476
Molecular FormulaC44H34N3O2+
Molecular Weight636.78 g/mol
Exact Mass636.26
IUPAC Name2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
SMILESC[N+]1=C(/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C44H33N3O2/c1-44(2)36-27-29(43(48)49)18-24-41(36)45(3)42(44)25-17-28-16-23-40-35(26-28)34-12-6-9-15-39(34)47(40)31-21-19-30(20-22-31)46-37-13-7-4-10-32(37)33-11-5-8-14-38(33)46/h4-27H,1-3H3/p+1
InChIKeyGTDJPLANVIMPTK-UHFFFAOYSA-O
XLogP10.30
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 59685476) is 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is C[N+]1=C(/C=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
The InChIKey is GTDJPLANVIMPTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H33N3O2/c1-44(2)36-27-29(43(48)49)18-24-41(36)45(3)42(44)25-17-28-16-23-40-35(26-28)34-12-6-9-15-39(34)47(40)31-21-19-30(20-22-31)46-37-13-7-4-10-32(37)33-11-5-8-14-38(33)46/h4-27H,1-3H3/p+1.
What are the key properties of 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?
2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 636.78 g/mol, XLogP of 10.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59685476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).