bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium

C59H80Cl4N6O2Ti2-2 — CID 160501264

IUPACbis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium
SMILESC/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)n1cccc1/C=[N+](/c1ccc(Cc2ccc(/N=C/c3ccc[n-]3)cc2)cc1)C(C)C.C[CH-]C.C[CH-]C.Cl[Ti]Cl.Cl[Ti]Cl
InChIInChI=1S/C29H32N4.2C12H17NO.2C3H7.4ClH.2Ti/c1-22(2)32-18-6-8-29(32)21-33(23(3)4)28-15-11-25(12-16-28)19-24-9-13-26(14-10-24)31-20-27-7-5-17-30-27;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;2*1-3-2;;;;;;/h5-18,20-23H,19H2,1-4H3;2*5-8,14H,1-4H3;2*3H,1-2H3;4*1H;;/q;;;2*-1;;;;;2*+2/p-4/b31-20+;2*13-8+;;;;;;;;
InChIKeyCPGYRSAGCCAPRG-ZNROGUIXSA-J
MW1142.87 g/mol
LogP17.23
Rot. Bonds10

About bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium

bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium (PubChem CID 160501264) has the molecular formula C59H80Cl4N6O2Ti2-2 and a molecular weight of 1142.87 g/mol. Its IUPAC name is bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium.

Molecular Properties

Compound Namebis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium
PubChem CID160501264
Molecular FormulaC59H80Cl4N6O2Ti2-2
Molecular Weight1142.87 g/mol
Exact Mass1140.41
IUPAC Namebis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium
SMILESC/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)n1cccc1/C=[N+](/c1ccc(Cc2ccc(/N=C/c3ccc[n-]3)cc2)cc1)C(C)C.C[CH-]C.C[CH-]C.Cl[Ti]Cl.Cl[Ti]Cl
InChIInChI=1S/C29H32N4.2C12H17NO.2C3H7.4ClH.2Ti/c1-22(2)32-18-6-8-29(32)21-33(23(3)4)28-15-11-25(12-16-28)19-24-9-13-26(14-10-24)31-20-27-7-5-17-30-27;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;2*1-3-2;;;;;;/h5-18,20-23H,19H2,1-4H3;2*5-8,14H,1-4H3;2*3H,1-2H3;4*1H;;/q;;;2*-1;;;;;2*+2/p-4/b31-20+;2*13-8+;;;;;;;;
InChIKeyCPGYRSAGCCAPRG-ZNROGUIXSA-J
XLogP17.23
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.87
LogP ≤ 517.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium?
The IUPAC name of bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium (CID 160501264) is bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium.
What is the SMILES notation for bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium?
The canonical SMILES for bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium is C/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)n1cccc1/C=[N+](/c1ccc(Cc2ccc(/N=C/c3ccc[n-]3)cc2)cc1)C(C)C.C[CH-]C.C[CH-]C.Cl[Ti]Cl.Cl[Ti]Cl.
What is the InChIKey of bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium?
The InChIKey is CPGYRSAGCCAPRG-ZNROGUIXSA-J. The full InChI is InChI=1S/C29H32N4.2C12H17NO.2C3H7.4ClH.2Ti/c1-22(2)32-18-6-8-29(32)21-33(23(3)4)28-15-11-25(12-16-28)19-24-9-13-26(14-10-24)31-20-27-7-5-17-30-27;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;2*1-3-2;;;;;;/h5-18,20-23H,19H2,1-4H3;2*5-8,14H,1-4H3;2*3H,1-2H3;4*1H;;/q;;;2*-1;;;;;2*+2/p-4/b31-20+;2*13-8+;;;;;;;;.
What are the key properties of bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium?
bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium has a molecular weight of 1142.87 g/mol, XLogP of 17.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);propane;propan-2-yl-[(1-propan-2-ylpyrrol-2-yl)methylidene]-[4-[[4-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methyl]phenyl]azanium is sourced from PubChem (CID 160501264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).