3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid

C50H45N2O2+ — CID 58454925

IUPAC3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
SMILESCC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C50H44N2O2/c1-50(2)47(51(31-30-48(53)54)46-28-24-38-16-9-10-17-40(38)49(46)50)29-23-35-22-27-45-43(33-35)41-18-11-19-44(41)52(45)39-25-20-34(21-26-39)32-42(36-12-5-3-6-13-36)37-14-7-4-8-15-37/h3-10,12-17,20-29,32-33,41,44H,11,18-19,30-31H2,1-2H3/p+1
InChIKeyHGVBRRUHVOIHPY-UHFFFAOYSA-O
MW705.92 g/mol
LogP11.78
Rot. Bonds9

About 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid

3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (PubChem CID 58454925) has the molecular formula C50H45N2O2+ and a molecular weight of 705.92 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
PubChem CID58454925
Molecular FormulaC50H45N2O2+
Molecular Weight705.92 g/mol
Exact Mass705.35
IUPAC Name3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid
SMILESCC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21
InChIInChI=1S/C50H44N2O2/c1-50(2)47(51(31-30-48(53)54)46-28-24-38-16-9-10-17-40(38)49(46)50)29-23-35-22-27-45-43(33-35)41-18-11-19-44(41)52(45)39-25-20-34(21-26-39)32-42(36-12-5-3-6-13-36)37-14-7-4-8-15-37/h3-10,12-17,20-29,32-33,41,44H,11,18-19,30-31H2,1-2H3/p+1
InChIKeyHGVBRRUHVOIHPY-UHFFFAOYSA-O
XLogP11.78
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.92
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid (CID 58454925) is 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is CC1(C)C(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.
What is the InChIKey of 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
The InChIKey is HGVBRRUHVOIHPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H44N2O2/c1-50(2)47(51(31-30-48(53)54)46-28-24-38-16-9-10-17-40(38)49(46)50)29-23-35-22-27-45-43(33-35)41-18-11-19-44(41)52(45)39-25-20-34(21-26-39)32-42(36-12-5-3-6-13-36)37-14-7-4-8-15-37/h3-10,12-17,20-29,32-33,41,44H,11,18-19,30-31H2,1-2H3/p+1.
What are the key properties of 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid?
3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid has a molecular weight of 705.92 g/mol, XLogP of 11.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 58454925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).