6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

C45H45B2N3O6 — CID 175805244

IUPAC6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
SMILESCC1(C)/C(=C/C=C(/C=C/C2N(Cc3ccccc3B(O)O)c3ccccc3C2(C)C)c2ccc(C(=O)O)cn2)N(Cc2ccccc2B(O)O)c2ccccc21
InChIInChI=1S/C45H45B2N3O6/c1-44(2)34-15-7-11-19-39(34)49(28-32-13-5-9-17-36(32)46(53)54)41(44)25-22-30(38-24-21-31(27-48-38)43(51)52)23-26-42-45(3,4)35-16-8-12-20-40(35)50(42)29-33-14-6-10-18-37(33)47(55)56/h5-27,41,53-56H,28-29H2,1-4H3,(H,51,52)/b25-22+,30-23-,42-26-
InChIKeyRWMGMUDSQCBDAC-QYFJMCFYSA-N
MW745.49 g/mol
LogP5.33
Rot. Bonds11

About 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid

6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (PubChem CID 175805244) has the molecular formula C45H45B2N3O6 and a molecular weight of 745.49 g/mol. Its IUPAC name is 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
PubChem CID175805244
Molecular FormulaC45H45B2N3O6
Molecular Weight745.49 g/mol
Exact Mass745.35
IUPAC Name6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
SMILESCC1(C)/C(=C/C=C(/C=C/C2N(Cc3ccccc3B(O)O)c3ccccc3C2(C)C)c2ccc(C(=O)O)cn2)N(Cc2ccccc2B(O)O)c2ccccc21
InChIInChI=1S/C45H45B2N3O6/c1-44(2)34-15-7-11-19-39(34)49(28-32-13-5-9-17-36(32)46(53)54)41(44)25-22-30(38-24-21-31(27-48-38)43(51)52)23-26-42-45(3,4)35-16-8-12-20-40(35)50(42)29-33-14-6-10-18-37(33)47(55)56/h5-27,41,53-56H,28-29H2,1-4H3,(H,51,52)/b25-22+,30-23-,42-26-
InChIKeyRWMGMUDSQCBDAC-QYFJMCFYSA-N
XLogP5.33
TPSA137.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.49
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

N-(3-aminooxypropyl)-6-[(1E,3Z,5E)-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxamide
CID 122635074
ethyl (E)-4-[(2E)-2-[(E)-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]but-2-enoate
CID 134310015
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
1-ethyl-2-[5-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole
CID 74975404
3-[3-benzyl-2-[5-[1-(2-carboxyethyl)-3,3-dimethylindol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-methyl-2H-indol-1-yl]propanoic acid
CID 163581962
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
3-[(2E)-2-[(2Z,4E)-3-[5-[(6-amino-6-oxohexyl)carbamoyl]-2-pyridinyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 137143220
3-[2-[(1E,3Z,5E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-3-[5-[(7-methyl-6-oxooctyl)carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140634313
3-[(Z)-1-amino-2-[amino-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propyl-2H-indol-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]ethenyl]benzoic acid
CID 153396535
N-[(E,6E)-4-[(E)-2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]-6-(1,3,3-trimethylindol-2-ylidene)hex-4-enyl]methanimine
CID 122695899
6-[[6-[4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]pyridine-3-carbonyl]amino]hexanoic acid
CID 123647129

Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid (CID 175805244) is 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is CC1(C)/C(=C/C=C(/C=C/C2N(Cc3ccccc3B(O)O)c3ccccc3C2(C)C)c2ccc(C(=O)O)cn2)N(Cc2ccccc2B(O)O)c2ccccc21.
What is the InChIKey of 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?
The InChIKey is RWMGMUDSQCBDAC-QYFJMCFYSA-N. The full InChI is InChI=1S/C45H45B2N3O6/c1-44(2)34-15-7-11-19-39(34)49(28-32-13-5-9-17-36(32)46(53)54)41(44)25-22-30(38-24-21-31(27-48-38)43(51)52)23-26-42-45(3,4)35-16-8-12-20-40(35)50(42)29-33-14-6-10-18-37(33)47(55)56/h5-27,41,53-56H,28-29H2,1-4H3,(H,51,52)/b25-22+,30-23-,42-26-.
What are the key properties of 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid?
6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid has a molecular weight of 745.49 g/mol, XLogP of 5.33, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3Z,5Z)-1-[1-[(2-boronophenyl)methyl]-3,3-dimethyl-2H-indol-2-yl]-5-[1-[(2-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175805244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).