carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium

C35H46N2O2Y-2 — CID 159812360

IUPACcarbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
SMILESCC.CCC.[CH3-].[CH3-].[Y].c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/2C14H13NO.C3H8.C2H6.2CH3.Y/c2*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;1-3-2;1-2;;;/h2*1-9H,10-11H2;3H2,1-2H3;1-2H3;2*1H3;/q;;;;2*-1;
InChIKeyHEINFAIXTZEJOX-UHFFFAOYSA-N
MW615.67 g/mol
LogP9.43
Rot. Bonds2

About carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium

carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium (PubChem CID 159812360) has the molecular formula C35H46N2O2Y-2 and a molecular weight of 615.67 g/mol. Its IUPAC name is carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium.

Molecular Properties

Compound Namecarbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
PubChem CID159812360
Molecular FormulaC35H46N2O2Y-2
Molecular Weight615.67 g/mol
Exact Mass615.26
IUPAC Namecarbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
SMILESCC.CCC.[CH3-].[CH3-].[Y].c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1
InChIInChI=1S/2C14H13NO.C3H8.C2H6.2CH3.Y/c2*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;1-3-2;1-2;;;/h2*1-9H,10-11H2;3H2,1-2H3;1-2H3;2*1H3;/q;;;;2*-1;
InChIKeyHEINFAIXTZEJOX-UHFFFAOYSA-N
XLogP9.43
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
CID 142370791
methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
CID 158853295
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
3-(3-benzylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 118403247
3-(4-ethenylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 101464312
3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
CID 162155104
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 163696105
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 59431044
6-ethenyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 132523463

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium?
The IUPAC name of carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium (CID 159812360) is carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium.
What is the SMILES notation for carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium?
The canonical SMILES for carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium is CC.CCC.[CH3-].[CH3-].[Y].c1ccc(N2COc3ccccc3C2)cc1.c1ccc(N2COc3ccccc3C2)cc1.
What is the InChIKey of carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium?
The InChIKey is HEINFAIXTZEJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13NO.C3H8.C2H6.2CH3.Y/c2*1-2-7-13(8-3-1)15-10-12-6-4-5-9-14(12)16-11-15;1-3-2;1-2;;;/h2*1-9H,10-11H2;3H2,1-2H3;1-2H3;2*1H3;/q;;;;2*-1;.
What are the key properties of carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium?
carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium has a molecular weight of 615.67 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium is sourced from PubChem (CID 159812360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).