6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione

C50H26F2N2O7 — CID 100938303

IUPAC6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(F)cc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5cccc6c(C(=O)c7ccc(F)cc7)ccc(c56)C4=O)cc3)cc1)C2=O
InChIInChI=1S/C50H26F2N2O7/c51-29-11-7-27(8-12-29)45(55)37-23-25-41-43-35(37)3-1-5-39(43)47(57)53(49(41)59)31-15-19-33(20-16-31)61-34-21-17-32(18-22-34)54-48(58)40-6-2-4-36-38(24-26-42(44(36)40)50(54)60)46(56)28-9-13-30(52)14-10-28/h1-26H
InChIKeyKIXSJDOSUKMQGK-UHFFFAOYSA-N
MW804.76 g/mol
LogP10.13
Rot. Bonds8

About 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione

6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 100938303) has the molecular formula C50H26F2N2O7 and a molecular weight of 804.76 g/mol. Its IUPAC name is 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID100938303
Molecular FormulaC50H26F2N2O7
Molecular Weight804.76 g/mol
Exact Mass804.17
IUPAC Name6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(F)cc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5cccc6c(C(=O)c7ccc(F)cc7)ccc(c56)C4=O)cc3)cc1)C2=O
InChIInChI=1S/C50H26F2N2O7/c51-29-11-7-27(8-12-29)45(55)37-23-25-41-43-35(37)3-1-5-39(43)47(57)53(49(41)59)31-15-19-33(20-16-31)61-34-21-17-32(18-22-34)54-48(58)40-6-2-4-36-38(24-26-42(44(36)40)50(54)60)46(56)28-9-13-30(52)14-10-28/h1-26H
InChIKeyKIXSJDOSUKMQGK-UHFFFAOYSA-N
XLogP10.13
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.76
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
2-[4-[(E)-1,2-diphenylprop-1-enyl]phenyl]-6-(4-fluoroanilino)benzo[de]isoquinoline-1,3-dione
CID 167530845
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59936816
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-(trifluoromethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 2332869
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione (CID 100938303) is 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc(F)cc1)c1ccc2c3c(cccc13)C(=O)N(c1ccc(Oc3ccc(N4C(=O)c5cccc6c(C(=O)c7ccc(F)cc7)ccc(c56)C4=O)cc3)cc1)C2=O.
What is the InChIKey of 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KIXSJDOSUKMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F2N2O7/c51-29-11-7-27(8-12-29)45(55)37-23-25-41-43-35(37)3-1-5-39(43)47(57)53(49(41)59)31-15-19-33(20-16-31)61-34-21-17-32(18-22-34)54-48(58)40-6-2-4-36-38(24-26-42(44(36)40)50(54)60)46(56)28-9-13-30(52)14-10-28/h1-26H.
What are the key properties of 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione?
6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 804.76 g/mol, XLogP of 10.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorobenzoyl)-2-[4-[4-[6-(4-fluorobenzoyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]phenoxy]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 100938303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).