[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)

C43H49N3Ti — CID 159923229

IUPAC[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)
SMILESCc1ccccc1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/C22H28N3.3C7H7.Ti/c1-15(2)18-10-8-11-19(16(3)4)21(18)25-14-13-24(22(25)23)20-12-7-6-9-17(20)5;3*1-7-5-3-2-4-6-7;/h6-12,15-16H,13-14H2,1-5H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyZNAGZFDPKXHFMQ-UHFFFAOYSA-N
MW655.75 g/mol
LogP11.10
Rot. Bonds4

About [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)

[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+) (PubChem CID 159923229) has the molecular formula C43H49N3Ti and a molecular weight of 655.75 g/mol. Its IUPAC name is [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+).

Molecular Properties

Compound Name[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)
PubChem CID159923229
Molecular FormulaC43H49N3Ti
Molecular Weight655.75 g/mol
Exact Mass655.34
IUPAC Name[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)
SMILESCc1ccccc1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4]
InChIInChI=1S/C22H28N3.3C7H7.Ti/c1-15(2)18-10-8-11-19(16(3)4)21(18)25-14-13-24(22(25)23)20-12-7-6-9-17(20)5;3*1-7-5-3-2-4-6-7;/h6-12,15-16H,13-14H2,1-5H3;3*2-6H,1H2;/q4*-1;+4
InChIKeyZNAGZFDPKXHFMQ-UHFFFAOYSA-N
XLogP11.10
TPSA28.78 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hafnium(4+);methanidylbenzene;[1-(2-methoxyphenyl)-3-(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]azanide
CID 140748513
4-(2-methyl-6-propan-2-ylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007463
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
1-(2,4-dimethyl-3-pyridinyl)-3-[2,6-di(propan-2-yl)phenyl]-2H-benzimidazole
CID 118444759
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-(1,2,2-trifluoroethylidene)imidazolidine
CID 132850291
1-[2,6-di(propan-2-yl)phenyl]-2H-quinoline
CID 141304439
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
N-(2-methyl-6-propan-2-ylphenyl)azetidin-3-amine
CID 117027081
CID 167400605
CID 167400605
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239

Frequently Asked Questions

What is the IUPAC name of [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)?
The IUPAC name of [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+) (CID 159923229) is [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+).
What is the SMILES notation for [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)?
The canonical SMILES for [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+) is Cc1ccccc1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[N-].[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti+4].
What is the InChIKey of [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)?
The InChIKey is ZNAGZFDPKXHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3.3C7H7.Ti/c1-15(2)18-10-8-11-19(16(3)4)21(18)25-14-13-24(22(25)23)20-12-7-6-9-17(20)5;3*1-7-5-3-2-4-6-7;/h6-12,15-16H,13-14H2,1-5H3;3*2-6H,1H2;/q4*-1;+4.
What are the key properties of [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+)?
[1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+) has a molecular weight of 655.75 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)imidazolidin-2-ylidene]azanide;methanidylbenzene;titanium(4+) is sourced from PubChem (CID 159923229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).