(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile

C41H37N3S — CID 89333206

IUPAC(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6s5)CC(C)(C)C4CC3)cc2)cc1
InChIInChI=1S/C41H37N3S/c1-27-9-16-33(17-10-27)44(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)45-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3/b36-32-
InChIKeyJTAPYHUBKIWLLA-HIELXXDYSA-N
MW603.84 g/mol
LogP11.51
Rot. Bonds5

About (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile

(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile (PubChem CID 89333206) has the molecular formula C41H37N3S and a molecular weight of 603.84 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
PubChem CID89333206
Molecular FormulaC41H37N3S
Molecular Weight603.84 g/mol
Exact Mass603.27
IUPAC Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6s5)CC(C)(C)C4CC3)cc2)cc1
InChIInChI=1S/C41H37N3S/c1-27-9-16-33(17-10-27)44(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)45-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3/b36-32-
InChIKeyJTAPYHUBKIWLLA-HIELXXDYSA-N
XLogP11.51
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile with MolForge

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Related Compounds

(2E)-2-(1H-benzimidazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile
CID 89333192
2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole
CID 58957677
2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
CID 89333270
2-(1,3-benzothiazol-2-yl)-2-[6-methyl-2-(4-methylphenyl)chromen-4-ylidene]acetonitrile
CID 4133106
(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile
CID 58957698
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
4-N-(1,3-benzothiazol-2-yl)-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 166918017
N-[4-[4-[N-(1,3-benzothiazol-2-yl)-4-phenylanilino]phenyl]phenyl]-N-(4-phenylphenyl)-1,3-benzothiazol-2-amine
CID 176587430
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
4-[2-(1,3-benzothiazol-2-yl)ethynyl]-N,N-bis[4-[2-(1,3-benzothiazol-2-yl)ethynyl]phenyl]aniline
CID 56652511

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile (CID 89333206) is (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=CC4=C/C(=C(\C#N)c5nc6ccccc6s5)CC(C)(C)C4CC3)cc2)cc1.
What is the InChIKey of (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
The InChIKey is JTAPYHUBKIWLLA-HIELXXDYSA-N. The full InChI is InChI=1S/C41H37N3S/c1-27-9-16-33(17-10-27)44(34-18-11-28(2)12-19-34)35-20-13-29(14-21-35)30-15-22-37-31(23-30)24-32(25-41(37,3)4)36(26-42)40-43-38-7-5-6-8-39(38)45-40/h5-14,16-21,23-24,37H,15,22,25H2,1-4H3/b36-32-.
What are the key properties of (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile?
(2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile has a molecular weight of 603.84 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzothiazol-2-yl)-2-[4,4-dimethyl-7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3,4a,5,6-tetrahydronaphthalen-2-ylidene]acetonitrile is sourced from PubChem (CID 89333206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).