5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione

C51H39F6NO4 — CID 21337131

IUPAC5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione
SMILESCC(=O)c1ccc(C(c2ccc3c(c2)C(=O)C(c2ccc(C4(c5ccc(N(C)C)c(C)c5)c5ccccc5-c5ccccc54)cc2C)C3=O)(C(F)(F)F)C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C51H39F6NO4/c1-27-23-31(48(32-18-22-44(58(5)6)28(2)24-32)42-13-9-7-11-37(42)38-12-8-10-14-43(38)48)15-19-35(27)45-46(61)39-21-17-34(26-41(39)47(45)62)49(50(52,53)54,51(55,56)57)33-16-20-36(29(3)59)40(25-33)30(4)60/h7-26,45H,1-6H3
InChIKeyFPFGPEQNBRLYAP-UHFFFAOYSA-N
MW843.86 g/mol
LogP11.71
Rot. Bonds8

About 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione

5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione (PubChem CID 21337131) has the molecular formula C51H39F6NO4 and a molecular weight of 843.86 g/mol. Its IUPAC name is 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione.

Molecular Properties

Compound Name5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione
PubChem CID21337131
Molecular FormulaC51H39F6NO4
Molecular Weight843.86 g/mol
Exact Mass843.28
IUPAC Name5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione
SMILESCC(=O)c1ccc(C(c2ccc3c(c2)C(=O)C(c2ccc(C4(c5ccc(N(C)C)c(C)c5)c5ccccc5-c5ccccc54)cc2C)C3=O)(C(F)(F)F)C(F)(F)F)cc1C(C)=O
InChIInChI=1S/C51H39F6NO4/c1-27-23-31(48(32-18-22-44(58(5)6)28(2)24-32)42-13-9-7-11-37(42)38-12-8-10-14-43(38)48)15-19-35(27)45-46(61)39-21-17-34(26-41(39)47(45)62)49(50(52,53)54,51(55,56)57)33-16-20-36(29(3)59)40(25-33)30(4)60/h7-26,45H,1-6H3
InChIKeyFPFGPEQNBRLYAP-UHFFFAOYSA-N
XLogP11.71
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.86
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione?
The IUPAC name of 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione (CID 21337131) is 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione.
What is the SMILES notation for 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione?
The canonical SMILES for 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione is CC(=O)c1ccc(C(c2ccc3c(c2)C(=O)C(c2ccc(C4(c5ccc(N(C)C)c(C)c5)c5ccccc5-c5ccccc54)cc2C)C3=O)(C(F)(F)F)C(F)(F)F)cc1C(C)=O.
What is the InChIKey of 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione?
The InChIKey is FPFGPEQNBRLYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39F6NO4/c1-27-23-31(48(32-18-22-44(58(5)6)28(2)24-32)42-13-9-7-11-37(42)38-12-8-10-14-43(38)48)15-19-35(27)45-46(61)39-21-17-34(26-41(39)47(45)62)49(50(52,53)54,51(55,56)57)33-16-20-36(29(3)59)40(25-33)30(4)60/h7-26,45H,1-6H3.
What are the key properties of 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione?
5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione has a molecular weight of 843.86 g/mol, XLogP of 11.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione is sourced from PubChem (CID 21337131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).