CID 91564658

C44H49B2N2OS2+ — CID 91564658

IUPAC—
SMILESCC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1
InChIInChI=1S/C29H31N2S2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;3-6H,1-2H3;2-6H,1H3/q+1;;
InChIKeyCWYKLEOYDIYHDM-UHFFFAOYSA-N
MW707.65 g/mol
LogP10.12
Rot. Bonds7

About CID 91564658

CID 91564658 (PubChem CID 91564658) has the molecular formula C44H49B2N2OS2+ and a molecular weight of 707.65 g/mol.

Molecular Properties

Compound NameCID 91564658
PubChem CID91564658
Molecular FormulaC44H49B2N2OS2+
Molecular Weight707.65 g/mol
Exact Mass707.35
IUPAC Name—
SMILESCC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1
InChIInChI=1S/C29H31N2S2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;3-6H,1-2H3;2-6H,1H3/q+1;;
InChIKeyCWYKLEOYDIYHDM-UHFFFAOYSA-N
XLogP10.12
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.65
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole
CID 163360413
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole iodide
CID 165361639
(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
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
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
(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 59962965
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
N-[2-[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-phenylacetamide
CID 171128532
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
2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 59088428
2-[(E)-[3-[(1E)-buta-1,3-dienyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 59953972

Frequently Asked Questions

What is the IUPAC name of CID 91564658?
The IUPAC name of CID 91564658 (CID 91564658) is not available.
What is the SMILES notation for CID 91564658?
The canonical SMILES for CID 91564658 is CC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1.
What is the InChIKey of CID 91564658?
The InChIKey is CWYKLEOYDIYHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2S2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;3-6H,1-2H3;2-6H,1H3/q+1;;.
What are the key properties of CID 91564658?
CID 91564658 has a molecular weight of 707.65 g/mol, XLogP of 10.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91564658 is sourced from PubChem (CID 91564658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).