(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole

C43H53N2SSe+ — CID 59986142

IUPAC(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
SMILESCCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4[se]c5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21
InChIInChI=1S/C43H53N2SSe/c1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41/h11-21,24-27H,7-10,22-23,28-31H2,1-6H3/q+1
InChIKeyRUHKJHGDRILNLN-UHFFFAOYSA-N
MW708.94 g/mol
LogP11.60
Rot. Bonds10

About (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole

(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole (PubChem CID 59986142) has the molecular formula C43H53N2SSe+ and a molecular weight of 708.94 g/mol. Its IUPAC name is (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
PubChem CID59986142
Molecular FormulaC43H53N2SSe+
Molecular Weight708.94 g/mol
Exact Mass709.31
IUPAC Name(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
SMILESCCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4[se]c5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21
InChIInChI=1S/C43H53N2SSe/c1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41/h11-21,24-27H,7-10,22-23,28-31H2,1-6H3/q+1
InChIKeyRUHKJHGDRILNLN-UHFFFAOYSA-N
XLogP11.60
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole with MolForge

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Related Compounds

(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
3-[2-[[5,5-dimethyl-3-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 74764963
2-[2-[3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetaldehyde
CID 173488997
4-[2-[[5,5-dimethyl-3-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 59086657
1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 59895710
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
CID 6857294
3-[2-[(Z)-[3-[(E)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 6336688
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
CID 174145776
N,N-diethylethanamine;3-[2-[(E)-[5,5-dimethyl-3-[(Z)-[3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 136630408
3-[2-[(E,3Z)-3-[3-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59931832
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole (CID 59986142) is (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole is CCCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4[se]c5ccccc5[n+]4CCCC)CC(C)(C)C3)CC(C)(C)C2)Sc2ccccc21.
What is the InChIKey of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole?
The InChIKey is RUHKJHGDRILNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N2SSe/c1-7-9-22-44-36-18-11-13-20-38(36)46-40(44)26-34-24-32(28-42(3,4)30-34)16-15-17-33-25-35(31-43(5,6)29-33)27-41-45(23-10-8-2)37-19-12-14-21-39(37)47-41/h11-21,24-27H,7-10,22-23,28-31H2,1-6H3/q+1.
What are the key properties of (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole?
(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole has a molecular weight of 708.94 g/mol, XLogP of 11.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 59986142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).