(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate

C35H35BF4N2 — CID 66523675

IUPAC(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
SMILESCCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.F[B-](F)(F)F
InChIInChI=1S/C35H35N2.BF4/c1-3-5-24-36-30(28-18-10-14-26-16-12-22-32(36)34(26)28)20-8-7-9-21-31-29-19-11-15-27-17-13-23-33(35(27)29)37(31)25-6-4-2;2-1(3,4)5/h7-23H,3-6,24-25H2,1-2H3;/q+1;-1
InChIKeyZCGXNAOYPJQMAR-UHFFFAOYSA-N
MW570.48 g/mol
LogP9.61
Rot. Bonds9

About (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate

(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate (PubChem CID 66523675) has the molecular formula C35H35BF4N2 and a molecular weight of 570.48 g/mol. Its IUPAC name is (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate.

Molecular Properties

Compound Name(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
PubChem CID66523675
Molecular FormulaC35H35BF4N2
Molecular Weight570.48 g/mol
Exact Mass570.28
IUPAC Name(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate
SMILESCCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.F[B-](F)(F)F
InChIInChI=1S/C35H35N2.BF4/c1-3-5-24-36-30(28-18-10-14-26-16-12-22-32(36)34(26)28)20-8-7-9-21-31-29-19-11-15-27-17-13-23-33(35(27)29)37(31)25-6-4-2;2-1(3,4)5/h7-23H,3-6,24-25H2,1-2H3;/q+1;-1
InChIKeyZCGXNAOYPJQMAR-UHFFFAOYSA-N
XLogP9.61
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate?
The IUPAC name of (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate (CID 66523675) is (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate.
What is the SMILES notation for (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate?
The canonical SMILES for (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate is CCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.F[B-](F)(F)F.
What is the InChIKey of (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate?
The InChIKey is ZCGXNAOYPJQMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2.BF4/c1-3-5-24-36-30(28-18-10-14-26-16-12-22-32(36)34(26)28)20-8-7-9-21-31-29-19-11-15-27-17-13-23-33(35(27)29)37(31)25-6-4-2;2-1(3,4)5/h7-23H,3-6,24-25H2,1-2H3;/q+1;-1.
What are the key properties of (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate?
(2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate has a molecular weight of 570.48 g/mol, XLogP of 9.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-butyl-2-[(2E,4E)-5-(1-butylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]benzo[cd]indole tetrafluoroborate is sourced from PubChem (CID 66523675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).