barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)

C32H60BaN2 — CID 173050342

IUPACbarium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.CC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.[Ba+2].[H-].[H-]
InChIInChI=1S/2C16H29N.Ba.2H/c2*1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;;;/h2*10,17H,1-9H3;;;/q;;+2;2*-1
InChIKeyJCLYVCNXJCXZLR-UHFFFAOYSA-N
MW610.17 g/mol
LogP9.66
Rot. Bonds

About barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)

barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole) (PubChem CID 173050342) has the molecular formula C32H60BaN2 and a molecular weight of 610.17 g/mol. Its IUPAC name is barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole).

Molecular Properties

Compound Namebarium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)
PubChem CID173050342
Molecular FormulaC32H60BaN2
Molecular Weight610.17 g/mol
Exact Mass610.38
IUPAC Namebarium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.CC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.[Ba+2].[H-].[H-]
InChIInChI=1S/2C16H29N.Ba.2H/c2*1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;;;/h2*10,17H,1-9H3;;;/q;;+2;2*-1
InChIKeyJCLYVCNXJCXZLR-UHFFFAOYSA-N
XLogP9.66
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.17
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

3,5-ditert-butyl-2-methyl-1H-pyrrole
CID 163737684
(2,5-ditert-butyl-1H-pyrrol-3-yl)-di(propan-2-yl)phosphane
CID 102114276
2-tert-butyl-3,5-dimethyl-1H-pyrrole
CID 130016450
5-tert-butyl-2,3-dimethylidene-1H-pyrrole
CID 139474096
2,4-ditert-butyl-1H-pyrrole
CID 12722273
2-tert-butyl-4-methoxy-1H-pyrrole
CID 146376781
2-tert-butyl-1H-pyridine-4-thione
CID 123650707
2-tert-butyl-5-methyl-1H-pyrrole-3-carbonitrile
CID 53254564
2-tert-butyl-1H-pyrrolo[2,3-d]pyridazine
CID 90328648
1-(2-tert-butyl-5-methyl-1H-pyrrol-3-yl)ethanone
CID 58907267
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
2,6-ditert-butyl-1H-pyrrolo[3,2-b]pyridine
CID 138722526

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)?
The IUPAC name of barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole) (CID 173050342) is barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole).
What is the SMILES notation for barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)?
The canonical SMILES for barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole) is CC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.CC(C)(C)c1cc(C(C)(C)C)c(C(C)(C)C)[nH]1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)?
The InChIKey is JCLYVCNXJCXZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H29N.Ba.2H/c2*1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;;;/h2*10,17H,1-9H3;;;/q;;+2;2*-1.
What are the key properties of barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)?
barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole) has a molecular weight of 610.17 g/mol, XLogP of 9.66, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole) is sourced from PubChem (CID 173050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).