butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole

C55H53BN2O2 — CID 11093974

IUPACbutyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C33H29N2O2.C22H24B/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h5-23H,3-4H2,1-2H3;4-18H,2-3,19H2,1H3/q+1;-1
InChIKeyCJAZVCZMSITOEB-UHFFFAOYSA-N
MW784.85 g/mol
LogP11.80
Rot. Bonds12

About butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole

butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole (PubChem CID 11093974) has the molecular formula C55H53BN2O2 and a molecular weight of 784.85 g/mol. Its IUPAC name is butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Namebutyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
PubChem CID11093974
Molecular FormulaC55H53BN2O2
Molecular Weight784.85 g/mol
Exact Mass784.42
IUPAC Namebutyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C33H29N2O2.C22H24B/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h5-23H,3-4H2,1-2H3;4-18H,2-3,19H2,1H3/q+1;-1
InChIKeyCJAZVCZMSITOEB-UHFFFAOYSA-N
XLogP11.80
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
CID 6766745
(2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
CID 173108900
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
CID 44669303
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
CID 44669276
5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide
CID 162305063
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 59974854
sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
sodium 3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6438084
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 88607230

Frequently Asked Questions

What is the IUPAC name of butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The IUPAC name of butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole (CID 11093974) is butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole?
The InChIKey is CJAZVCZMSITOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2O2.C22H24B/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h5-23H,3-4H2,1-2H3;4-18H,2-3,19H2,1H3/q+1;-1.
What are the key properties of butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole?
butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole has a molecular weight of 784.85 g/mol, XLogP of 11.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)boranuide;(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 11093974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).