2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C52H51Br5N2O4 — CID 167624002

IUPAC2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1(CCCCN2C(=O)C3=C(CCCC3)C2=O)c2cc(Br)ccc2-c2ccc(Br)cc21.CC1c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C2=C(CCCC2)C(=O)N1CCCCBr
InChIInChI=1S/C26H25Br2NO2.C14H10Br2.C12H16BrNO2/c1-26(12-4-5-13-29-24(30)20-6-2-3-7-21(20)25(29)31)22-14-16(27)8-10-18(22)19-11-9-17(28)15-23(19)26;1-8-13-6-9(15)2-4-11(13)12-5-3-10(16)7-14(8)12;13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h8-11,14-15H,2-7,12-13H2,1H3;2-8H,1H3;1-8H2
InChIKeyMVGWZUKXKLDIRG-UHFFFAOYSA-N
MW1167.51 g/mol
LogP14.65
Rot. Bonds9

About 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 167624002) has the molecular formula C52H51Br5N2O4 and a molecular weight of 1167.51 g/mol. Its IUPAC name is 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID167624002
Molecular FormulaC52H51Br5N2O4
Molecular Weight1167.51 g/mol
Exact Mass1161.98
IUPAC Name2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1(CCCCN2C(=O)C3=C(CCCC3)C2=O)c2cc(Br)ccc2-c2ccc(Br)cc21.CC1c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C2=C(CCCC2)C(=O)N1CCCCBr
InChIInChI=1S/C26H25Br2NO2.C14H10Br2.C12H16BrNO2/c1-26(12-4-5-13-29-24(30)20-6-2-3-7-21(20)25(29)31)22-14-16(27)8-10-18(22)19-11-9-17(28)15-23(19)26;1-8-13-6-9(15)2-4-11(13)12-5-3-10(16)7-14(8)12;13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h8-11,14-15H,2-7,12-13H2,1H3;2-8H,1H3;1-8H2
InChIKeyMVGWZUKXKLDIRG-UHFFFAOYSA-N
XLogP14.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.51
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 167624002) is 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CC1(CCCCN2C(=O)C3=C(CCCC3)C2=O)c2cc(Br)ccc2-c2ccc(Br)cc21.CC1c2cc(Br)ccc2-c2ccc(Br)cc21.O=C1C2=C(CCCC2)C(=O)N1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MVGWZUKXKLDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2NO2.C14H10Br2.C12H16BrNO2/c1-26(12-4-5-13-29-24(30)20-6-2-3-7-21(20)25(29)31)22-14-16(27)8-10-18(22)19-11-9-17(28)15-23(19)26;1-8-13-6-9(15)2-4-11(13)12-5-3-10(16)7-14(8)12;13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h8-11,14-15H,2-7,12-13H2,1H3;2-8H,1H3;1-8H2.
What are the key properties of 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 1167.51 g/mol, XLogP of 14.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2,7-dibromo-9-methyl-9H-fluorene;2-[4-(2,7-dibromo-9-methylfluoren-9-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 167624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).