(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate

C34H33BCl2F4N2 — CID 46783896

IUPAC(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
SMILESCCCCn1/c(=C/C(C)=C/C2=[N+](CCCC)c3ccc(Cl)c4cccc2c34)c2cccc3c(Cl)ccc1c32.F[B-](F)(F)F
InChIInChI=1S/C34H33Cl2N2.BF4/c1-4-6-18-37-29-16-14-27(35)23-10-8-12-25(33(23)29)31(37)20-22(3)21-32-26-13-9-11-24-28(36)15-17-30(34(24)26)38(32)19-7-5-2;2-1(3,4)5/h8-17,20-21H,4-7,18-19H2,1-3H3;/q+1;-1
InChIKeyFVLMXPGKMFGLRB-UHFFFAOYSA-N
MW627.36 g/mol
LogP10.75
Rot. Bonds8

About (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate

(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate (PubChem CID 46783896) has the molecular formula C34H33BCl2F4N2 and a molecular weight of 627.36 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate.

Molecular Properties

Compound Name(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
PubChem CID46783896
Molecular FormulaC34H33BCl2F4N2
Molecular Weight627.36 g/mol
Exact Mass626.20
IUPAC Name(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate
SMILESCCCCn1/c(=C/C(C)=C/C2=[N+](CCCC)c3ccc(Cl)c4cccc2c34)c2cccc3c(Cl)ccc1c32.F[B-](F)(F)F
InChIInChI=1S/C34H33Cl2N2.BF4/c1-4-6-18-37-29-16-14-27(35)23-10-8-12-25(33(23)29)31(37)20-22(3)21-32-26-13-9-11-24-28(36)15-17-30(34(24)26)38(32)19-7-5-2;2-1(3,4)5/h8-17,20-21H,4-7,18-19H2,1-3H3;/q+1;-1
InChIKeyFVLMXPGKMFGLRB-UHFFFAOYSA-N
XLogP10.75
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.36
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate?
The IUPAC name of (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate (CID 46783896) is (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate.
What is the SMILES notation for (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate?
The canonical SMILES for (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate is CCCCn1/c(=C/C(C)=C/C2=[N+](CCCC)c3ccc(Cl)c4cccc2c34)c2cccc3c(Cl)ccc1c32.F[B-](F)(F)F.
What is the InChIKey of (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate?
The InChIKey is FVLMXPGKMFGLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N2.BF4/c1-4-6-18-37-29-16-14-27(35)23-10-8-12-25(33(23)29)31(37)20-22(3)21-32-26-13-9-11-24-28(36)15-17-30(34(24)26)38(32)19-7-5-2;2-1(3,4)5/h8-17,20-21H,4-7,18-19H2,1-3H3;/q+1;-1.
What are the key properties of (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate?
(2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate has a molecular weight of 627.36 g/mol, XLogP of 10.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-butyl-2-[(E)-3-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)-2-methylprop-2-enylidene]-6-chlorobenzo[cd]indole tetrafluoroborate is sourced from PubChem (CID 46783896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).