2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione

C52H36N2O4 — CID 59994776

IUPAC2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(Cc3ccccc3)c3ccc(N(Cc4ccccc4)c4ccc(C=C5C(=O)c6ccccc6C5=O)cc4)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C52H36N2O4/c55-49-43-15-7-8-16-44(43)50(56)47(49)31-35-19-23-39(24-20-35)53(33-37-11-3-1-4-12-37)41-27-29-42(30-28-41)54(34-38-13-5-2-6-14-38)40-25-21-36(22-26-40)32-48-51(57)45-17-9-10-18-46(45)52(48)58/h1-32H,33-34H2
InChIKeyASUDSXVJHWWSOX-UHFFFAOYSA-N
MW752.87 g/mol
LogP11.29
Rot. Bonds10

About 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione

2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione (PubChem CID 59994776) has the molecular formula C52H36N2O4 and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione
PubChem CID59994776
Molecular FormulaC52H36N2O4
Molecular Weight752.87 g/mol
Exact Mass752.27
IUPAC Name2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(Cc3ccccc3)c3ccc(N(Cc4ccccc4)c4ccc(C=C5C(=O)c6ccccc6C5=O)cc4)cc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C52H36N2O4/c55-49-43-15-7-8-16-44(43)50(56)47(49)31-35-19-23-39(24-20-35)53(33-37-11-3-1-4-12-37)41-27-29-42(30-28-41)54(34-38-13-5-2-6-14-38)40-25-21-36(22-26-40)32-48-51(57)45-17-9-10-18-46(45)52(48)58/h1-32H,33-34H2
InChIKeyASUDSXVJHWWSOX-UHFFFAOYSA-N
XLogP11.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(N-phenylanilino)phenyl]methylidene]indene-1,3-dione
CID 22982112
4-(N-benzyl-4-formylanilino)benzaldehyde
CID 18955916
2-[[4-(N-[4-[4-(N-[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]methylidene]indene-1,3-dione
CID 20617859
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
CID 4050539
5-(N-benzylanilino)-2-hydroxybenzenesulfonic acid
CID 141001550
2-[(2-phenylpyrimidin-5-yl)methylidene]indene-1,3-dione
CID 47056693
2-[[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 51348392
1,3-dibenzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3673653
3-[[4-(N-phenylanilino)phenyl]methylidene]benzo[g]chromene-2,4-dione
CID 72639477
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
N-benzyl-N-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-yl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 134271740
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione (CID 59994776) is 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(Cc3ccccc3)c3ccc(N(Cc4ccccc4)c4ccc(C=C5C(=O)c6ccccc6C5=O)cc4)cc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione?
The InChIKey is ASUDSXVJHWWSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O4/c55-49-43-15-7-8-16-44(43)50(56)47(49)31-35-19-23-39(24-20-35)53(33-37-11-3-1-4-12-37)41-27-29-42(30-28-41)54(34-38-13-5-2-6-14-38)40-25-21-36(22-26-40)32-48-51(57)45-17-9-10-18-46(45)52(48)58/h1-32H,33-34H2.
What are the key properties of 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione?
2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione has a molecular weight of 752.87 g/mol, XLogP of 11.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N-benzyl-4-[N-benzyl-4-[(1,3-dioxoinden-2-ylidene)methyl]anilino]anilino]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 59994776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).