(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one

C54H52O4 — CID 139175762

IUPAC(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
SMILESCCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@@]4(O)c4ccc(-c5ccc(CCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C54H52O4/c1-3-5-7-9-15-37-21-25-39(26-22-37)41-29-33-43(34-30-41)53(57)47-19-13-11-17-45(47)51(55)49(53)50-52(56)46-18-12-14-20-48(46)54(50,58)44-35-31-42(32-36-44)40-27-23-38(24-28-40)16-10-8-6-4-2/h11-14,17-36,57-58H,3-10,15-16H2,1-2H3/b50-49+/t53-,54+
InChIKeyHQPMSYNSVGNGQL-MAMNBJHESA-N
MW765.01 g/mol
LogP12.13
Rot. Bonds14

About (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one

(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one (PubChem CID 139175762) has the molecular formula C54H52O4 and a molecular weight of 765.01 g/mol. Its IUPAC name is (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
PubChem CID139175762
Molecular FormulaC54H52O4
Molecular Weight765.01 g/mol
Exact Mass764.39
IUPAC Name(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
SMILESCCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@@]4(O)c4ccc(-c5ccc(CCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C54H52O4/c1-3-5-7-9-15-37-21-25-39(26-22-37)41-29-33-43(34-30-41)53(57)47-19-13-11-17-45(47)51(55)49(53)50-52(56)46-18-12-14-20-48(46)54(50,58)44-35-31-42(32-36-44)40-27-23-38(24-28-40)16-10-8-6-4-2/h11-14,17-36,57-58H,3-10,15-16H2,1-2H3/b50-49+/t53-,54+
InChIKeyHQPMSYNSVGNGQL-MAMNBJHESA-N
XLogP12.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 512.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one 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

(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
CID 102083462
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
CID 102346967
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
1-pentadecyl-4-phenylbenzene
CID 57166115
9,10-bis[4-(4-butylphenyl)phenyl]-2-methylanthracene-9,10-diol
CID 59010585
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-(4-octylphenyl)benzoic acid
CID 23035037
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168
1-iodo-2-(4-octylphenyl)benzene
CID 87323299
2-octylanthracene-9,10-dione
CID 141254876

Frequently Asked Questions

What is the IUPAC name of (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The IUPAC name of (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one (CID 139175762) is (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one.
What is the SMILES notation for (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The canonical SMILES for (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one is CCCCCCc1ccc(-c2ccc([C@]3(O)/C(=C4\C(=O)c5ccccc5[C@@]4(O)c4ccc(-c5ccc(CCCCCC)cc5)cc4)C(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
The InChIKey is HQPMSYNSVGNGQL-MAMNBJHESA-N. The full InChI is InChI=1S/C54H52O4/c1-3-5-7-9-15-37-21-25-39(26-22-37)41-29-33-43(34-30-41)53(57)47-19-13-11-17-45(47)51(55)49(53)50-52(56)46-18-12-14-20-48(46)54(50,58)44-35-31-42(32-36-44)40-27-23-38(24-28-40)16-10-8-6-4-2/h11-14,17-36,57-58H,3-10,15-16H2,1-2H3/b50-49+/t53-,54+.
What are the key properties of (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one?
(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one has a molecular weight of 765.01 g/mol, XLogP of 12.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one is sourced from PubChem (CID 139175762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).