dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

C38H30Br2N2O4 — CID 139246062

About dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246062) has the molecular formula C38H30Br2N2O4 and a molecular weight of 738.48 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• PubChem CID: 139246062
• Molecular Formula: C38H30Br2N2O4
• Molecular Weight: 738.48 g/mol
• Exact Mass: 736.06
• IUPAC Name: dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
• SMILES: COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21
• InChI: InChI=1S/C38H30Br2N2O4/c1-41(2)27-15-10-23(11-16-27)9-12-24-19-20-42(33-8-6-5-7-28(24)33)36(38(44)46-4)35(37(43)45-3)34-31-21-25(39)13-17-29(31)30-18-14-26(40)22-32(30)34/h5-22H,1-4H3/b36-35-
• InChIKey: AFZCUZIEAPVNGT-KXYMVQBMSA-N
• XLogP: 8.63
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.48
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246062) is dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2cc(Br)ccc2c2ccc(Br)cc21.

What is the InChIKey of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

The InChIKey is AFZCUZIEAPVNGT-KXYMVQBMSA-N. The full InChI is InChI=1S/C38H30Br2N2O4/c1-41(2)27-15-10-23(11-16-27)9-12-24-19-20-42(33-8-6-5-7-28(24)33)36(38(44)46-4)35(37(43)45-3)34-31-21-25(39)13-17-29(31)30-18-14-26(40)22-32(30)34/h5-22H,1-4H3/b36-35-.

What are the key properties of dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?

dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 738.48 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-(2,7-dibromofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).