4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid

C43H39NO5S — CID 174443889

IUPAC4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3c(/C=C/c4ccc(C(=O)O)cc4)ccc4ccccc34)c(/C=C/NS(=O)(=O)O)cc12
InChIInChI=1S/C43H39NO5S/c1-42(2)21-19-34-33(25-42)26-43(3,4)40-36(34)18-17-31-23-37(32(24-38(31)40)20-22-44-50(47,48)49)39-29(16-15-28-7-5-6-8-35(28)39)12-9-27-10-13-30(14-11-27)41(45)46/h5-24,44H,25-26H2,1-4H3,(H,45,46)(H,47,48,49)/b12-9+,22-20+
InChIKeyAJTOMNXNJGRSAI-IKPDZOKZSA-N
MW681.85 g/mol
LogP10.31
Rot. Bonds7

About 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 174443889) has the molecular formula C43H39NO5S and a molecular weight of 681.85 g/mol. Its IUPAC name is 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid
PubChem CID174443889
Molecular FormulaC43H39NO5S
Molecular Weight681.85 g/mol
Exact Mass681.25
IUPAC Name4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3c(/C=C/c4ccc(C(=O)O)cc4)ccc4ccccc34)c(/C=C/NS(=O)(=O)O)cc12
InChIInChI=1S/C43H39NO5S/c1-42(2)21-19-34-33(25-42)26-43(3,4)40-36(34)18-17-31-23-37(32(24-38(31)40)20-22-44-50(47,48)49)39-29(16-15-28-7-5-6-8-35(28)39)12-9-27-10-13-30(14-11-27)41(45)46/h5-24,44H,25-26H2,1-4H3,(H,45,46)(H,47,48,49)/b12-9+,22-20+
InChIKeyAJTOMNXNJGRSAI-IKPDZOKZSA-N
XLogP10.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid (CID 174443889) is 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid is CC1(C)C=CC2=C(C1)CC(C)(C)c1c2ccc2cc(-c3c(/C=C/c4ccc(C(=O)O)cc4)ccc4ccccc34)c(/C=C/NS(=O)(=O)O)cc12.
What is the InChIKey of 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is AJTOMNXNJGRSAI-IKPDZOKZSA-N. The full InChI is InChI=1S/C43H39NO5S/c1-42(2)21-19-34-33(25-42)26-43(3,4)40-36(34)18-17-31-23-37(32(24-38(31)40)20-22-44-50(47,48)49)39-29(16-15-28-7-5-6-8-35(28)39)12-9-27-10-13-30(14-11-27)41(45)46/h5-24,44H,25-26H2,1-4H3,(H,45,46)(H,47,48,49)/b12-9+,22-20+.
What are the key properties of 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 681.85 g/mol, XLogP of 10.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[1-[5,5,8,8-tetramethyl-3-[(E)-2-(sulfoamino)ethenyl]-6,7-dihydrochrysen-2-yl]naphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 174443889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).