2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

C47H39N3OS — CID 138637355

IUPAC2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C47H39N3OS/c1-46(2,3)34-13-19-37(20-14-34)50(38-21-15-35(16-22-38)47(4,5)6)36-17-11-30(12-18-36)43-24-23-39(52-43)27-42-44(33(28-48)29-49)40-25-31-9-7-8-10-32(31)26-41(40)45(42)51/h7-27H,1-6H3/b42-27+
InChIKeyDHTCZGAJFXLZHD-UUFNBZTESA-N
MW693.92 g/mol
LogP12.71
Rot. Bonds5

About 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (PubChem CID 138637355) has the molecular formula C47H39N3OS and a molecular weight of 693.92 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
PubChem CID138637355
Molecular FormulaC47H39N3OS
Molecular Weight693.92 g/mol
Exact Mass693.28
IUPAC Name2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C47H39N3OS/c1-46(2,3)34-13-19-37(20-14-34)50(38-21-15-35(16-22-38)47(4,5)6)36-17-11-30(12-18-36)43-24-23-39(52-43)27-42-44(33(28-48)29-49)40-25-31-9-7-8-10-32(31)26-41(40)45(42)51/h7-27H,1-6H3/b42-27+
InChIKeyDHTCZGAJFXLZHD-UUFNBZTESA-N
XLogP12.71
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.92
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile 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-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637337
2-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637346
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 139360014
2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 138637340
2-[(2Z)-2-[[5-[4-(dimethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 176630289
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,17,17-tetrakis(4-methylphenyl)-7,14,21,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,22,24-undecaen-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448704
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500441
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 140930470
2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 161456315

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (CID 138637355) is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5cc6ccccc6cc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The InChIKey is DHTCZGAJFXLZHD-UUFNBZTESA-N. The full InChI is InChI=1S/C47H39N3OS/c1-46(2,3)34-13-19-37(20-14-34)50(38-21-15-35(16-22-38)47(4,5)6)36-17-11-30(12-18-36)43-24-23-39(52-43)27-42-44(33(28-48)29-49)40-25-31-9-7-8-10-32(31)26-41(40)45(42)51/h7-27H,1-6H3/b42-27+.
What are the key properties of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile has a molecular weight of 693.92 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 138637355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).