(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide

C37H39IN2O2 — CID 170845967

IUPAC(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide
SMILESCCCN1/C(=C/C(=C/C2Oc3ccc(-c4ccccc4)cc3N2CCC)CC)Oc2ccc(-c3ccccc3)cc21.I
InChIInChI=1S/C37H38N2O2.HI/c1-4-21-38-32-25-30(28-13-9-7-10-14-28)17-19-34(32)40-36(38)23-27(6-3)24-37-39(22-5-2)33-26-31(18-20-35(33)41-37)29-15-11-8-12-16-29;/h7-20,23-26,36H,4-6,21-22H2,1-3H3;1H/b27-23+,37-24-;
InChIKeyNSLCNRMTNYDXHI-TTYLRLHQSA-N
MW670.64 g/mol
LogP10.06
Rot. Bonds9

About (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide

(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide (PubChem CID 170845967) has the molecular formula C37H39IN2O2 and a molecular weight of 670.64 g/mol. Its IUPAC name is (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide.

Molecular Properties

Compound Name(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide
PubChem CID170845967
Molecular FormulaC37H39IN2O2
Molecular Weight670.64 g/mol
Exact Mass670.21
IUPAC Name(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide
SMILESCCCN1/C(=C/C(=C/C2Oc3ccc(-c4ccccc4)cc3N2CCC)CC)Oc2ccc(-c3ccccc3)cc21.I
InChIInChI=1S/C37H38N2O2.HI/c1-4-21-38-32-25-30(28-13-9-7-10-14-28)17-19-34(32)40-36(38)23-27(6-3)24-37-39(22-5-2)33-26-31(18-20-35(33)41-37)29-15-11-8-12-16-29;/h7-20,23-26,36H,4-6,21-22H2,1-3H3;1H/b27-23+,37-24-;
InChIKeyNSLCNRMTNYDXHI-TTYLRLHQSA-N
XLogP10.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.64
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide?
The IUPAC name of (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide (CID 170845967) is (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide.
What is the SMILES notation for (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide?
The canonical SMILES for (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide is CCCN1/C(=C/C(=C/C2Oc3ccc(-c4ccccc4)cc3N2CCC)CC)Oc2ccc(-c3ccccc3)cc21.I.
What is the InChIKey of (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide?
The InChIKey is NSLCNRMTNYDXHI-TTYLRLHQSA-N. The full InChI is InChI=1S/C37H38N2O2.HI/c1-4-21-38-32-25-30(28-13-9-7-10-14-28)17-19-34(32)40-36(38)23-27(6-3)24-37-39(22-5-2)33-26-31(18-20-35(33)41-37)29-15-11-8-12-16-29;/h7-20,23-26,36H,4-6,21-22H2,1-3H3;1H/b27-23+,37-24-;.
What are the key properties of (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide?
(2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide has a molecular weight of 670.64 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-phenyl-2-[(2E)-2-[(5-phenyl-3-propyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-3-propyl-1,3-benzoxazole;hydroiodide is sourced from PubChem (CID 170845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).