(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole

C58H53F4N2O+ — CID 58825699

IUPAC(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole
SMILESCOc1ccc(CC2(Cc3ccccc3)C(/C=C/C=C3/N(CCC(C)C)c4cc5ccccc5cc4C3(Cc3ccc(F)cc3F)Cc3ccc(F)cc3F)=[N+](C)c3ccccc32)cc1
InChIInChI=1S/C58H53F4N2O/c1-39(2)29-30-64-54-32-43-16-9-8-15-42(43)31-50(54)58(37-44-23-25-46(59)33-51(44)61,38-45-24-26-47(60)34-52(45)62)56(64)20-12-19-55-57(35-40-13-6-5-7-14-40,36-41-21-27-48(65-4)28-22-41)49-17-10-11-18-53(49)63(55)3/h5-28,31-34,39H,29-30,35-38H2,1-4H3/q+1
InChIKeyDCCCOTQIYBFMPB-UHFFFAOYSA-N
MW870.07 g/mol
LogP13.59
Rot. Bonds14

About (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole

(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole (PubChem CID 58825699) has the molecular formula C58H53F4N2O+ and a molecular weight of 870.07 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole
PubChem CID58825699
Molecular FormulaC58H53F4N2O+
Molecular Weight870.07 g/mol
Exact Mass869.41
IUPAC Name(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole
SMILESCOc1ccc(CC2(Cc3ccccc3)C(/C=C/C=C3/N(CCC(C)C)c4cc5ccccc5cc4C3(Cc3ccc(F)cc3F)Cc3ccc(F)cc3F)=[N+](C)c3ccccc32)cc1
InChIInChI=1S/C58H53F4N2O/c1-39(2)29-30-64-54-32-43-16-9-8-15-42(43)31-50(54)58(37-44-23-25-46(59)33-51(44)61,38-45-24-26-47(60)34-52(45)62)56(64)20-12-19-55-57(35-40-13-6-5-7-14-40,36-41-21-27-48(65-4)28-22-41)49-17-10-11-18-53(49)63(55)3/h5-28,31-34,39H,29-30,35-38H2,1-4H3/q+1
InChIKeyDCCCOTQIYBFMPB-UHFFFAOYSA-N
XLogP13.59
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.07
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole?
The IUPAC name of (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole (CID 58825699) is (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole.
What is the SMILES notation for (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole?
The canonical SMILES for (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole is COc1ccc(CC2(Cc3ccccc3)C(/C=C/C=C3/N(CCC(C)C)c4cc5ccccc5cc4C3(Cc3ccc(F)cc3F)Cc3ccc(F)cc3F)=[N+](C)c3ccccc32)cc1.
What is the InChIKey of (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole?
The InChIKey is DCCCOTQIYBFMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53F4N2O/c1-39(2)29-30-64-54-32-43-16-9-8-15-42(43)31-50(54)58(37-44-23-25-46(59)33-51(44)61,38-45-24-26-47(60)34-52(45)62)56(64)20-12-19-55-57(35-40-13-6-5-7-14-40,36-41-21-27-48(65-4)28-22-41)49-17-10-11-18-53(49)63(55)3/h5-28,31-34,39H,29-30,35-38H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole?
(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole has a molecular weight of 870.07 g/mol, XLogP of 13.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole is sourced from PubChem (CID 58825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).