4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione

C135H142N6O10 — CID 158894273

IUPAC4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione
SMILESCC(C)(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)/C=C/c2ccccc2)CC(=O)/C=C/c2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2cccnc2)CC(=O)Cc2cccnc2)cc1.CN(C)c1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29NO2.C29H32O2.C27H29NO2.C25H27N3O2.C25H25NO2/c1-30(2)27-17-15-25(16-18-27)26(21-28(31)19-13-23-9-5-3-6-10-23)22-29(32)20-14-24-11-7-4-8-12-24;1-29(2,3)26-16-14-24(15-17-26)25(20-27(30)18-22-10-6-4-7-11-22)21-28(31)19-23-12-8-5-9-13-23;1-28(2)25-15-13-23(14-16-25)24(19-26(29)17-21-9-5-3-6-10-21)20-27(30)18-22-11-7-4-8-12-22;1-28(2)23-9-7-21(8-10-23)22(15-24(29)13-19-5-3-11-26-17-19)16-25(30)14-20-6-4-12-27-18-20;1-26(2)23-15-13-19(14-16-23)22(17-24(27)20-9-5-3-6-10-20)18-25(28)21-11-7-4-8-12-21/h3-20,26H,21-22H2,1-2H3;4-17,25H,18-21H2,1-3H3;3-16,24H,17-20H2,1-2H3;3-12,17-18,22H,13-16H2,1-2H3;3-16,22H,17-18H2,1-2H3/b19-13+,20-14+;;;;
InChIKeyJEQDGPDWRIGCHY-DRLFUFNGSA-N
MW2008.65 g/mol
LogP27.31
Rot. Bonds47

About 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione

4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione (PubChem CID 158894273) has the molecular formula C135H142N6O10 and a molecular weight of 2008.65 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione
PubChem CID158894273
Molecular FormulaC135H142N6O10
Molecular Weight2008.65 g/mol
Exact Mass2007.08
IUPAC Name4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione
SMILESCC(C)(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)/C=C/c2ccccc2)CC(=O)/C=C/c2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2cccnc2)CC(=O)Cc2cccnc2)cc1.CN(C)c1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29NO2.C29H32O2.C27H29NO2.C25H27N3O2.C25H25NO2/c1-30(2)27-17-15-25(16-18-27)26(21-28(31)19-13-23-9-5-3-6-10-23)22-29(32)20-14-24-11-7-4-8-12-24;1-29(2,3)26-16-14-24(15-17-26)25(20-27(30)18-22-10-6-4-7-11-22)21-28(31)19-23-12-8-5-9-13-23;1-28(2)25-15-13-23(14-16-25)24(19-26(29)17-21-9-5-3-6-10-21)20-27(30)18-22-11-7-4-8-12-22;1-28(2)23-9-7-21(8-10-23)22(15-24(29)13-19-5-3-11-26-17-19)16-25(30)14-20-6-4-12-27-18-20;1-26(2)23-15-13-19(14-16-23)22(17-24(27)20-9-5-3-6-10-20)18-25(28)21-11-7-4-8-12-21/h3-20,26H,21-22H2,1-2H3;4-17,25H,18-21H2,1-3H3;3-16,24H,17-20H2,1-2H3;3-12,17-18,22H,13-16H2,1-2H3;3-16,22H,17-18H2,1-2H3/b19-13+,20-14+;;;;
InChIKeyJEQDGPDWRIGCHY-DRLFUFNGSA-N
XLogP27.31
TPSA209.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002008.65
LogP ≤ 527.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
N-[[4-(dimethylamino)phenyl]-[(2-pyridin-3-ylacetyl)amino]methyl]-2-pyridin-3-ylacetamide
CID 71664480
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825
4-amino-4-phenyl-1-pyridin-3-ylbutan-2-one
CID 116553063
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
N-tert-butyl-2-(4-tert-butyl-N-(2-pyridin-3-ylacetyl)anilino)-2-pyridin-3-ylacetamide
CID 44634782
(4S)-4-(2-bromophenyl)-1-pyridin-3-yl-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 147219151
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
2-(4-tert-butylphenyl)-2-pyridin-3-ylacetic acid
CID 116824819

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione?
The IUPAC name of 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione (CID 158894273) is 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione is CC(C)(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)/C=C/c2ccccc2)CC(=O)/C=C/c2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2ccccc2)CC(=O)Cc2ccccc2)cc1.CN(C)c1ccc(C(CC(=O)Cc2cccnc2)CC(=O)Cc2cccnc2)cc1.CN(C)c1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione?
The InChIKey is JEQDGPDWRIGCHY-DRLFUFNGSA-N. The full InChI is InChI=1S/C29H29NO2.C29H32O2.C27H29NO2.C25H27N3O2.C25H25NO2/c1-30(2)27-17-15-25(16-18-27)26(21-28(31)19-13-23-9-5-3-6-10-23)22-29(32)20-14-24-11-7-4-8-12-24;1-29(2,3)26-16-14-24(15-17-26)25(20-27(30)18-22-10-6-4-7-11-22)21-28(31)19-23-12-8-5-9-13-23;1-28(2)25-15-13-23(14-16-25)24(19-26(29)17-21-9-5-3-6-10-21)20-27(30)18-22-11-7-4-8-12-22;1-28(2)23-9-7-21(8-10-23)22(15-24(29)13-19-5-3-11-26-17-19)16-25(30)14-20-6-4-12-27-18-20;1-26(2)23-15-13-19(14-16-23)22(17-24(27)20-9-5-3-6-10-20)18-25(28)21-11-7-4-8-12-21/h3-20,26H,21-22H2,1-2H3;4-17,25H,18-21H2,1-3H3;3-16,24H,17-20H2,1-2H3;3-12,17-18,22H,13-16H2,1-2H3;3-16,22H,17-18H2,1-2H3/b19-13+,20-14+;;;;.
What are the key properties of 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione?
4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione has a molecular weight of 2008.65 g/mol, XLogP of 27.31, 47 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,7-diphenylheptane-2,6-dione;4-[4-(dimethylamino)phenyl]-1,7-diphenylheptane-2,6-dione;(1E,8E)-5-[4-(dimethylamino)phenyl]-1,9-diphenylnona-1,8-diene-3,7-dione;3-[4-(dimethylamino)phenyl]-1,5-diphenylpentane-1,5-dione;4-[4-(dimethylamino)phenyl]-1,7-dipyridin-3-ylheptane-2,6-dione is sourced from PubChem (CID 158894273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).