carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)

C48H103O2Y45-13 — CID 167624012

IUPACcarbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)
SMILESC=C([CH2-])C(C)C.CC(C)[C-]=O.CC(C)[C-]=O.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[CH2-]C(C)C.[CH2-]C(C)C.[CH2-]CC(C)C.[CH2-]CC(C)C.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C6H11.2C5H11.2C4H7O.2C4H9.5C3H7.CH3.45Y/c1-5(2)6(3)4;2*1-4-5(2)3;2*1-4(2)3-5;2*1-4(2)3;5*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6H,1-2H2,3-4H3;2*5H,1,4H2,2-3H3;2*4H,1-2H3;2*4H,1H2,2-3H3;5*3H,1-2H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCPAKDQZLYTZDSO-UHFFFAOYSA-N
MW4713.12 g/mol
LogP16.71
Rot. Bonds5

About carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)

carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium) (PubChem CID 167624012) has the molecular formula C48H103O2Y45-13 and a molecular weight of 4713.12 g/mol. Its IUPAC name is carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium).

Molecular Properties

Compound Namecarbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)
PubChem CID167624012
Molecular FormulaC48H103O2Y45-13
Molecular Weight4713.12 g/mol
Exact Mass4712.57
IUPAC Namecarbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)
SMILESC=C([CH2-])C(C)C.CC(C)[C-]=O.CC(C)[C-]=O.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[CH2-]C(C)C.[CH2-]C(C)C.[CH2-]CC(C)C.[CH2-]CC(C)C.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C6H11.2C5H11.2C4H7O.2C4H9.5C3H7.CH3.45Y/c1-5(2)6(3)4;2*1-4-5(2)3;2*1-4(2)3-5;2*1-4(2)3;5*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6H,1-2H2,3-4H3;2*5H,1,4H2,2-3H3;2*4H,1-2H3;2*4H,1H2,2-3H3;5*3H,1-2H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCPAKDQZLYTZDSO-UHFFFAOYSA-N
XLogP16.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004713.12
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylbutane);yttrium
CID 140616958
potassium 2-methylpropan-1-one
CID 59962400
carbanide;2-methanidylpropane;bis(yttrium)
CID 161365817
2-methylbutane;2-methylpropane;yttrium
CID 58618972
2-methylbutane;yttrium
CID 157105537
2-methanidylpropane;decakis(yttrium)
CID 167360236
bis(2,4-dimethylpentane);propane;tungsten(2+)
CID 157303030
pentakis(2-hydroxypropan-1-one);zinc
CID 175701259
2-methanidylpropane;propane;tungsten(2+)
CID 59881862
ethane;2-methylbutane;prop-1-en-2-amine
CID 144735709
2,4-dimethyl-3-methylidenehexane
CID 90734956
CID 158274550
CID 158274550

Frequently Asked Questions

What is the IUPAC name of carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)?
The IUPAC name of carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium) (CID 167624012) is carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium).
What is the SMILES notation for carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)?
The canonical SMILES for carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium) is C=C([CH2-])C(C)C.CC(C)[C-]=O.CC(C)[C-]=O.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.[CH2-]C(C)C.[CH2-]C(C)C.[CH2-]CC(C)C.[CH2-]CC(C)C.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)?
The InChIKey is CPAKDQZLYTZDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11.2C5H11.2C4H7O.2C4H9.5C3H7.CH3.45Y/c1-5(2)6(3)4;2*1-4-5(2)3;2*1-4(2)3-5;2*1-4(2)3;5*1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6H,1-2H2,3-4H3;2*5H,1,4H2,2-3H3;2*4H,1-2H3;2*4H,1H2,2-3H3;5*3H,1-2H3;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q13*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium)?
carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium) has a molecular weight of 4713.12 g/mol, XLogP of 16.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-methanidyl-3-methylbut-1-ene;bis(2-methanidylpropane);bis(2-methylbutane);bis(2-methylpropan-1-one);propane;(yttrium) is sourced from PubChem (CID 167624012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).