3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C53H50F3N4O4+ — CID 58471231

IUPAC3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESC/C(=C\C(C#N)=C\C=C1/N(CCOC=O)c2ccc(C(F)(F)F)cc2C1(C)C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(CC1=CCCCC1)Cc1cccnc1
InChIInChI=1S/C53H49F3N4O4/c1-35(28-37(32-57)19-22-46-51(2,3)44-29-39(53(54,55)56)20-21-45(44)59(46)26-27-64-34-61)50-52(30-36-12-5-4-6-13-36,31-38-14-11-24-58-33-38)48-42-17-9-7-15-40(42)41-16-8-10-18-43(41)49(48)60(50)25-23-47(62)63/h7-12,14-22,24,28-29,33-34H,4-6,13,23,25-27,30-31H2,1-3H3/p+1
InChIKeySAUPMFVMXVQNRV-UHFFFAOYSA-O
MW864.00 g/mol
LogP11.60
Rot. Bonds14

About 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 58471231) has the molecular formula C53H50F3N4O4+ and a molecular weight of 864.00 g/mol. Its IUPAC name is 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
PubChem CID58471231
Molecular FormulaC53H50F3N4O4+
Molecular Weight864.00 g/mol
Exact Mass863.38
IUPAC Name3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
SMILESC/C(=C\C(C#N)=C\C=C1/N(CCOC=O)c2ccc(C(F)(F)F)cc2C1(C)C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(CC1=CCCCC1)Cc1cccnc1
InChIInChI=1S/C53H49F3N4O4/c1-35(28-37(32-57)19-22-46-51(2,3)44-29-39(53(54,55)56)20-21-45(44)59(46)26-27-64-34-61)50-52(30-36-12-5-4-6-13-36,31-38-14-11-24-58-33-38)48-42-17-9-7-15-40(42)41-16-8-10-18-43(41)49(48)60(50)25-23-47(62)63/h7-12,14-22,24,28-29,33-34H,4-6,13,23,25-27,30-31H2,1-3H3/p+1
InChIKeySAUPMFVMXVQNRV-UHFFFAOYSA-O
XLogP11.60
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.00
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 58471231) is 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is C/C(=C\C(C#N)=C\C=C1/N(CCOC=O)c2ccc(C(F)(F)F)cc2C1(C)C)C1=[N+](CCC(=O)O)c2c(c3ccccc3c3ccccc23)C1(CC1=CCCCC1)Cc1cccnc1.
What is the InChIKey of 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
The InChIKey is SAUPMFVMXVQNRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H49F3N4O4/c1-35(28-37(32-57)19-22-46-51(2,3)44-29-39(53(54,55)56)20-21-45(44)59(46)26-27-64-34-61)50-52(30-36-12-5-4-6-13-36,31-38-14-11-24-58-33-38)48-42-17-9-7-15-40(42)41-16-8-10-18-43(41)49(48)60(50)25-23-47(62)63/h7-12,14-22,24,28-29,33-34H,4-6,13,23,25-27,30-31H2,1-3H3/p+1.
What are the key properties of 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?
3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 864.00 g/mol, XLogP of 11.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2E,4Z,6Z)-4-cyano-6-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]hexa-2,4-dien-2-yl]-3-(cyclohexen-1-ylmethyl)-3-(pyridin-3-ylmethyl)phenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58471231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).