N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

C26H26F2N4 — CID 121453020

IUPACN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H26F2N4/c1-3-32(4-2)14-13-29-26-21-16-19-7-5-6-8-20(19)17-24(21)30-25(31-26)12-10-18-9-11-22(27)23(28)15-18/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,31)/b12-10+
InChIKeyKCOYFMRVPFMSPT-ZRDIBKRKSA-N
MW432.52 g/mol
LogP5.99
Rot. Bonds8

About N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (PubChem CID 121453020) has the molecular formula C26H26F2N4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
PubChem CID121453020
Molecular FormulaC26H26F2N4
Molecular Weight432.52 g/mol
Exact Mass432.21
IUPAC NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H26F2N4/c1-3-32(4-2)14-13-29-26-21-16-19-7-5-6-8-20(19)17-24(21)30-25(31-26)12-10-18-9-11-22(27)23(28)15-18/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,31)/b12-10+
InChIKeyKCOYFMRVPFMSPT-ZRDIBKRKSA-N
XLogP5.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine (CID 121453020) is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is KCOYFMRVPFMSPT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26F2N4/c1-3-32(4-2)14-13-29-26-21-16-19-7-5-6-8-20(19)17-24(21)30-25(31-26)12-10-18-9-11-22(27)23(28)15-18/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,30,31)/b12-10+.
What are the key properties of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine?
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 432.52 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 121453020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).