1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride

C39H54Cl4N3V-3 — CID 173244716

IUPAC1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(Cl)cc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C39H54ClN3.3ClH.V/c1-21(2)29-15-32(23(5)6)38(33(16-29)24(7)8)41-27(13)36-19-31(40)20-37(43-36)28(14)42-39-34(25(9)10)17-30(22(3)4)18-35(39)26(11)12;;;;/h15-26H,1-14H3;3*1H;/p-3/b41-27+,42-28+;;;;
InChIKeyGIMHOXCRWYVELX-QTVGMWOMSA-K
MW757.64 g/mol
LogP3.77
Rot. Bonds10

About 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride

1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride (PubChem CID 173244716) has the molecular formula C39H54Cl4N3V-3 and a molecular weight of 757.64 g/mol. Its IUPAC name is 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride
PubChem CID173244716
Molecular FormulaC39H54Cl4N3V-3
Molecular Weight757.64 g/mol
Exact Mass755.25
IUPAC Name1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(Cl)cc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C39H54ClN3.3ClH.V/c1-21(2)29-15-32(23(5)6)38(33(16-29)24(7)8)41-27(13)36-19-31(40)20-37(43-36)28(14)42-39-34(25(9)10)17-30(22(3)4)18-35(39)26(11)12;;;;/h15-26H,1-14H3;3*1H;/p-3/b41-27+,42-28+;;;;
InChIKeyGIMHOXCRWYVELX-QTVGMWOMSA-K
XLogP3.77
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride?
The IUPAC name of 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride (CID 173244716) is 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride.
What is the SMILES notation for 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride?
The canonical SMILES for 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride is C/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(Cl)cc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride?
The InChIKey is GIMHOXCRWYVELX-QTVGMWOMSA-K. The full InChI is InChI=1S/C39H54ClN3.3ClH.V/c1-21(2)29-15-32(23(5)6)38(33(16-29)24(7)8)41-27(13)36-19-31(40)20-37(43-36)28(14)42-39-34(25(9)10)17-30(22(3)4)18-35(39)26(11)12;;;;/h15-26H,1-14H3;3*1H;/p-3/b41-27+,42-28+;;;;.
What are the key properties of 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride?
1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride has a molecular weight of 757.64 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride is sourced from PubChem (CID 173244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).