2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate

C51H53BCl2F4N2O — CID 46783966

IUPAC2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
SMILESCCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc(Cl)c5cccc3c45)CC(C)C/C2=C\C=c2c3cccc4c(Cl)ccc(c43)n2CCCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C51H53Cl2N2O.BF4/c1-5-8-29-54-45(41-15-11-13-39-43(52)23-27-47(54)50(39)41)25-19-36-32-34(4)33-37(49(36)35-17-21-38(22-18-35)56-31-10-7-3)20-26-46-42-16-12-14-40-44(53)24-28-48(51(40)42)55(46)30-9-6-2;2-1(3,4)5/h11-28,34H,5-10,29-33H2,1-4H3;/q+1;-1
InChIKeyMAQFNXXLORTJTA-UHFFFAOYSA-N
MW867.71 g/mol
LogP15.35
Rot. Bonds14

About 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate

2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate (PubChem CID 46783966) has the molecular formula C51H53BCl2F4N2O and a molecular weight of 867.71 g/mol. Its IUPAC name is 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate.

Molecular Properties

Compound Name2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
PubChem CID46783966
Molecular FormulaC51H53BCl2F4N2O
Molecular Weight867.71 g/mol
Exact Mass866.36
IUPAC Name2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate
SMILESCCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc(Cl)c5cccc3c45)CC(C)C/C2=C\C=c2c3cccc4c(Cl)ccc(c43)n2CCCC)cc1.F[B-](F)(F)F
InChIInChI=1S/C51H53Cl2N2O.BF4/c1-5-8-29-54-45(41-15-11-13-39-43(52)23-27-47(54)50(39)41)25-19-36-32-34(4)33-37(49(36)35-17-21-38(22-18-35)56-31-10-7-3)20-26-46-42-16-12-14-40-44(53)24-28-48(51(40)42)55(46)30-9-6-2;2-1(3,4)5/h11-28,34H,5-10,29-33H2,1-4H3;/q+1;-1
InChIKeyMAQFNXXLORTJTA-UHFFFAOYSA-N
XLogP15.35
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.71
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate?
The IUPAC name of 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate (CID 46783966) is 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate.
What is the SMILES notation for 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate?
The canonical SMILES for 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate is CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc(Cl)c5cccc3c45)CC(C)C/C2=C\C=c2c3cccc4c(Cl)ccc(c43)n2CCCC)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate?
The InChIKey is MAQFNXXLORTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53Cl2N2O.BF4/c1-5-8-29-54-45(41-15-11-13-39-43(52)23-27-47(54)50(39)41)25-19-36-32-34(4)33-37(49(36)35-17-21-38(22-18-35)56-31-10-7-3)20-26-46-42-16-12-14-40-44(53)24-28-48(51(40)42)55(46)30-9-6-2;2-1(3,4)5/h11-28,34H,5-10,29-33H2,1-4H3;/q+1;-1.
What are the key properties of 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate?
2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate has a molecular weight of 867.71 g/mol, XLogP of 15.35, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(1-butyl-6-chlorobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-6-chlorobenzo[cd]indole tetrafluoroborate is sourced from PubChem (CID 46783966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).