2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole

C41H33N3S — CID 58957677

IUPAC2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole
SMILES[C-]#[N+]/C(=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1)c1nc2ccccc2s1
InChIInChI=1S/C41H33N3S/c1-41(2)26-32(39(42-3)40-43-35-12-6-9-15-38(35)45-40)25-31-24-30(20-23-34(31)41)27-18-21-33(22-19-27)44-36-13-7-4-10-28(36)16-17-29-11-5-8-14-37(29)44/h4-19,21-22,24-25,34H,20,23,26H2,1-2H3/b39-32+
InChIKeyFJCNGALDCGBHQV-LETMKSKHSA-N
MW599.80 g/mol
LogP11.73
Rot. Bonds3

About 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole

2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole (PubChem CID 58957677) has the molecular formula C41H33N3S and a molecular weight of 599.80 g/mol. Its IUPAC name is 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole
PubChem CID58957677
Molecular FormulaC41H33N3S
Molecular Weight599.80 g/mol
Exact Mass599.24
IUPAC Name2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole
SMILES[C-]#[N+]/C(=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1)c1nc2ccccc2s1
InChIInChI=1S/C41H33N3S/c1-41(2)26-32(39(42-3)40-43-35-12-6-9-15-38(35)45-40)25-31-24-30(20-23-34(31)41)27-18-21-33(22-19-27)44-36-13-7-4-10-28(36)16-17-29-11-5-8-14-37(29)44/h4-19,21-22,24-25,34H,20,23,26H2,1-2H3/b39-32+
InChIKeyFJCNGALDCGBHQV-LETMKSKHSA-N
XLogP11.73
TPSA20.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole?
The IUPAC name of 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) is 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole is [C-]#[N+]/C(=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole?
The InChIKey is FJCNGALDCGBHQV-LETMKSKHSA-N. The full InChI is InChI=1S/C41H33N3S/c1-41(2)26-32(39(42-3)40-43-35-12-6-9-15-38(35)45-40)25-31-24-30(20-23-34(31)41)27-18-21-33(22-19-27)44-36-13-7-4-10-28(36)16-17-29-11-5-8-14-37(29)44/h4-19,21-22,24-25,34H,20,23,26H2,1-2H3/b39-32+.
What are the key properties of 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole?
2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole has a molecular weight of 599.80 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole is sourced from PubChem (CID 58957677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).