4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

C42H45FN2+2 — CID 123208840

IUPAC4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C1(C[n+]3ccc(C)cc3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H45FN2/c1-8-11-12-28-14-16-32-36-29(28)20-22-45-39(36)37-33(17-18-34(43)38(37)40(32,6)7)42(41(45,9-2)10-3)25-44-21-19-27(5)24-35(44)30-23-26(4)13-15-31(30)42/h13-24H,8-12,25H2,1-7H3/q+2
InChIKeyXDFOCFLQRXNQMC-UHFFFAOYSA-N
MW596.83 g/mol
LogP9.32
Rot. Bonds5

About 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (PubChem CID 123208840) has the molecular formula C42H45FN2+2 and a molecular weight of 596.83 g/mol. Its IUPAC name is 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].

Molecular Properties

Compound Name4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
PubChem CID123208840
Molecular FormulaC42H45FN2+2
Molecular Weight596.83 g/mol
Exact Mass596.36
IUPAC Name4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C1(C[n+]3ccc(C)cc3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H45FN2/c1-8-11-12-28-14-16-32-36-29(28)20-22-45-39(36)37-33(17-18-34(43)38(37)40(32,6)7)42(41(45,9-2)10-3)25-44-21-19-27(5)24-35(44)30-23-26(4)13-15-31(30)42/h13-24H,8-12,25H2,1-7H3/q+2
InChIKeyXDFOCFLQRXNQMC-UHFFFAOYSA-N
XLogP9.32
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The IUPAC name of 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (CID 123208840) is 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].
What is the SMILES notation for 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The canonical SMILES for 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C1(C[n+]3ccc(C)cc3-c3cc(C)ccc31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
The InChIKey is XDFOCFLQRXNQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN2/c1-8-11-12-28-14-16-32-36-29(28)20-22-45-39(36)37-33(17-18-34(43)38(37)40(32,6)7)42(41(45,9-2)10-3)25-44-21-19-27(5)24-35(44)30-23-26(4)13-15-31(30)42/h13-24H,8-12,25H2,1-7H3/q+2.
What are the key properties of 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?
4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] has a molecular weight of 596.83 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-butyl-9',9'-diethyl-14'-fluoro-2,10,19',19'-tetramethylspiro[6H-benzo[a]quinolizin-5-ium-7,10'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is sourced from PubChem (CID 123208840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).