dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)

C72H78Cl2N2O4Ti — CID 137211426

IUPACdichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
SMILESC=CCCCOc1ccc(/N=C/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C36H39NO2.2ClH.Ti/c2*1-6-7-14-23-39-32-21-19-31(20-22-32)37-26-27-24-30(35(2,3)28-15-10-8-11-16-28)25-33(34(27)38)36(4,5)29-17-12-9-13-18-29;;;/h2*6,8-13,15-22,24-26,38H,1,7,14,23H2,2-5H3;2*1H;/q;;;;+2/p-2/b37-26+;37-26-;;;
InChIKeyPBXWLMNQNZWRJZ-YCXFUSIZSA-L
MW1154.20 g/mol
LogP19.66
Rot. Bonds22

About dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)

dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol) (PubChem CID 137211426) has the molecular formula C72H78Cl2N2O4Ti and a molecular weight of 1154.20 g/mol. Its IUPAC name is dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol).

Molecular Properties

Compound Namedichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
PubChem CID137211426
Molecular FormulaC72H78Cl2N2O4Ti
Molecular Weight1154.20 g/mol
Exact Mass1152.48
IUPAC Namedichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)
SMILESC=CCCCOc1ccc(/N=C/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl
InChIInChI=1S/2C36H39NO2.2ClH.Ti/c2*1-6-7-14-23-39-32-21-19-31(20-22-32)37-26-27-24-30(35(2,3)28-15-10-8-11-16-28)25-33(34(27)38)36(4,5)29-17-12-9-13-18-29;;;/h2*6,8-13,15-22,24-26,38H,1,7,14,23H2,2-5H3;2*1H;/q;;;;+2/p-2/b37-26+;37-26-;;;
InChIKeyPBXWLMNQNZWRJZ-YCXFUSIZSA-L
XLogP19.66
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.20
LogP ≤ 519.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-chloro-2-[(4-pent-4-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137211467
bis(2-tert-butyl-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137229364
bis(4-tert-butyl-2-(2-phenylpropan-2-yl)-6-[(3-prop-2-enoxyphenyl)iminomethyl]phenol);dichlorotitanium
CID 137225972
2-tert-butyl-4-chloro-6-[(4-pent-4-enoxyphenyl)iminomethyl]phenol
CID 137211482
bis(2-[(2-but-3-enoxyphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)phenol);dichlorotitanium
CID 137176075
4-methoxy-2-(4-pent-4-enoxybenzenecarboximidoyl)-6-(2-phenylpropan-2-yl)phenol
CID 137229207
2-[[2-[[3,5-bis(2-phenylpropan-2-yl)phenyl]methylideneamino]phenyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol;methanol
CID 171500786
2,4-bis(2-phenylpropan-2-yl)-6-[(2-propan-2-ylphenyl)iminomethyl]phenol
CID 136694058
2-tert-butyl-4-methyl-6-[(4-prop-2-enoxyphenyl)iminomethyl]phenol
CID 137225956
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene)
CID 159976279

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)?
The IUPAC name of dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol) (CID 137211426) is dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol).
What is the SMILES notation for dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)?
The canonical SMILES for dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol) is C=CCCCOc1ccc(/N=C/c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.C=CCCCOc1ccc(/N=C\c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)cc1.Cl[Ti]Cl.
What is the InChIKey of dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)?
The InChIKey is PBXWLMNQNZWRJZ-YCXFUSIZSA-L. The full InChI is InChI=1S/2C36H39NO2.2ClH.Ti/c2*1-6-7-14-23-39-32-21-19-31(20-22-32)37-26-27-24-30(35(2,3)28-15-10-8-11-16-28)25-33(34(27)38)36(4,5)29-17-12-9-13-18-29;;;/h2*6,8-13,15-22,24-26,38H,1,7,14,23H2,2-5H3;2*1H;/q;;;;+2/p-2/b37-26+;37-26-;;;.
What are the key properties of dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol)?
dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol) has a molecular weight of 1154.20 g/mol, XLogP of 19.66, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;bis(2-[(4-pent-4-enoxyphenyl)iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol) is sourced from PubChem (CID 137211426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).