2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C50H36F6N2O4 — CID 18737324

IUPAC2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCc1cc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)CCC7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C)c3)c3ccccc3-c3ccccc32)ccc1N(C)C
InChIInChI=1S/C50H36F6N2O4/c1-27-23-29(15-19-41(27)57(3)4)47(39-11-7-5-9-33(39)34-10-6-8-12-40(34)47)30-16-20-42(28(2)24-30)58-45(61)36-18-14-32(26-38(36)46(58)62)48(49(51,52)53,50(54,55)56)31-13-17-35-37(25-31)44(60)22-21-43(35)59/h5-20,23-26H,21-22H2,1-4H3
InChIKeyJMXGSIZXOFZDQE-UHFFFAOYSA-N
MW842.84 g/mol
LogP11.10
Rot. Bonds6

About 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 18737324) has the molecular formula C50H36F6N2O4 and a molecular weight of 842.84 g/mol. Its IUPAC name is 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID18737324
Molecular FormulaC50H36F6N2O4
Molecular Weight842.84 g/mol
Exact Mass842.26
IUPAC Name2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCc1cc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)CCC7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C)c3)c3ccccc3-c3ccccc32)ccc1N(C)C
InChIInChI=1S/C50H36F6N2O4/c1-27-23-29(15-19-41(27)57(3)4)47(39-11-7-5-9-33(39)34-10-6-8-12-40(34)47)30-16-20-42(28(2)24-30)58-45(61)36-18-14-32(26-38(36)46(58)62)48(49(51,52)53,50(54,55)56)31-13-17-35-37(25-31)44(60)22-21-43(35)59/h5-20,23-26H,21-22H2,1-4H3
InChIKeyJMXGSIZXOFZDQE-UHFFFAOYSA-N
XLogP11.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.84
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 18737324) is 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is Cc1cc(C2(c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)CCC7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)c(C)c3)c3ccccc3-c3ccccc32)ccc1N(C)C.
What is the InChIKey of 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is JMXGSIZXOFZDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F6N2O4/c1-27-23-29(15-19-41(27)57(3)4)47(39-11-7-5-9-33(39)34-10-6-8-12-40(34)47)30-16-20-42(28(2)24-30)58-45(61)36-18-14-32(26-38(36)46(58)62)48(49(51,52)53,50(54,55)56)31-13-17-35-37(25-31)44(60)22-21-43(35)59/h5-20,23-26H,21-22H2,1-4H3.
What are the key properties of 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 842.84 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]-5-[2-(5,8-dioxo-6,7-dihydronaphthalen-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 18737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).