butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole

C59H77BN2 — CID 14344695

IUPACbutyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H53N2.C22H24B/c1-7-9-11-13-19-28-38-32-24-17-15-22-30(32)36(3,4)34(38)26-21-27-35-37(5,6)31-23-16-18-25-33(31)39(35)29-20-14-12-10-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h15-18,21-27H,7-14,19-20,28-29H2,1-6H3;4-18H,2-3,19H2,1H3/q+1;-1
InChIKeyXZEXJMXJPWRHPM-UHFFFAOYSA-N
MW825.09 g/mol
LogP14.20
Rot. Bonds20

About butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole

butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole (PubChem CID 14344695) has the molecular formula C59H77BN2 and a molecular weight of 825.09 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole.

Molecular Properties

Compound Namebutyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
PubChem CID14344695
Molecular FormulaC59H77BN2
Molecular Weight825.09 g/mol
Exact Mass824.62
IUPAC Namebutyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
SMILESCCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H53N2.C22H24B/c1-7-9-11-13-19-28-38-32-24-17-15-22-30(32)36(3,4)34(38)26-21-27-35-37(5,6)31-23-16-18-25-33(31)39(35)29-20-14-12-10-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h15-18,21-27H,7-14,19-20,28-29H2,1-6H3;4-18H,2-3,19H2,1H3/q+1;-1
InChIKeyXZEXJMXJPWRHPM-UHFFFAOYSA-N
XLogP14.20
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The IUPAC name of butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole (CID 14344695) is butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole.
What is the SMILES notation for butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The canonical SMILES for butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole is CCCCCCCN1/C(=C\C=C\C2=[N+](CCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole?
The InChIKey is XZEXJMXJPWRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N2.C22H24B/c1-7-9-11-13-19-28-38-32-24-17-15-22-30(32)36(3,4)34(38)26-21-27-35-37(5,6)31-23-16-18-25-33(31)39(35)29-20-14-12-10-8-2;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h15-18,21-27H,7-14,19-20,28-29H2,1-6H3;4-18H,2-3,19H2,1H3/q+1;-1.
What are the key properties of butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole?
butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole has a molecular weight of 825.09 g/mol, XLogP of 14.20, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)boranuide;(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole is sourced from PubChem (CID 14344695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).