tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))

C92H132Mo4N8O10-20 — CID 139142489

IUPACtetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/4C21H29N2.2C4H8O.4Mo.8O/c4*1-14(2)19-12-18(23-20(19)15(3)4)13-22-17-10-8-16(9-11-17)21(5,6)7;2*1-2-4-5-3-1;;;;;;;;;;;;/h4*8-15H,1-7H3;2*1-4H2;;;;;;;;;;;;/q4*-1;;;;;;;8*-2/b4*22-13+;;;;;;;;;;;;;;
InChIKeyBXMAHAFKWHIWDM-QJZJKTFVSA-N
MW1893.87 g/mol
LogP24.39
Rot. Bonds16

About tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))

tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)) (PubChem CID 139142489) has the molecular formula C92H132Mo4N8O10-20 and a molecular weight of 1893.87 g/mol. Its IUPAC name is tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)).

Molecular Properties

Compound Nametetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))
PubChem CID139142489
Molecular FormulaC92H132Mo4N8O10-20
Molecular Weight1893.87 g/mol
Exact Mass1900.64
IUPAC Nametetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))
SMILESC1CCOC1.C1CCOC1.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2]
InChIInChI=1S/4C21H29N2.2C4H8O.4Mo.8O/c4*1-14(2)19-12-18(23-20(19)15(3)4)13-22-17-10-8-16(9-11-17)21(5,6)7;2*1-2-4-5-3-1;;;;;;;;;;;;/h4*8-15H,1-7H3;2*1-4H2;;;;;;;;;;;;/q4*-1;;;;;;;8*-2/b4*22-13+;;;;;;;;;;;;;;
InChIKeyBXMAHAFKWHIWDM-QJZJKTFVSA-N
XLogP24.39
TPSA352.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001893.87
LogP ≤ 524.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))?
The IUPAC name of tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)) (CID 139142489) is tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)).
What is the SMILES notation for tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))?
The canonical SMILES for tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)) is C1CCOC1.C1CCOC1.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.CC(C)c1cc(/C=N/c2ccc(C(C)(C)C)cc2)[n-]c1C(C)C.[Mo].[Mo].[Mo].[Mo].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))?
The InChIKey is BXMAHAFKWHIWDM-QJZJKTFVSA-N. The full InChI is InChI=1S/4C21H29N2.2C4H8O.4Mo.8O/c4*1-14(2)19-12-18(23-20(19)15(3)4)13-22-17-10-8-16(9-11-17)21(5,6)7;2*1-2-4-5-3-1;;;;;;;;;;;;/h4*8-15H,1-7H3;2*1-4H2;;;;;;;;;;;;/q4*-1;;;;;;;8*-2/b4*22-13+;;;;;;;;;;;;;;.
What are the key properties of tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-))?
tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)) has a molecular weight of 1893.87 g/mol, XLogP of 24.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-(4-tert-butylphenyl)-1-[4,5-di(propan-2-yl)pyrrol-1-id-2-yl]methanimine);molybdenum;oxolane;octakis(oxygen(2-)) is sourced from PubChem (CID 139142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).