tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))

C180H232Cl8N16O24Ti8 — CID 139136251

IUPACtetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))
SMILESCc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/8C22H30N2O2.4CH2Cl2.8O.8Ti/c8*1-15-7-9-21(25)17(11-15)13-23-19-5-3-4-6-20(19)24-14-18-12-16(2)8-10-22(18)26;4*2-1-3;;;;;;;;;;;;;;;;/h8*7-12,19-20,23-26H,3-6,13-14H2,1-2H3;4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;8*-2;8*+4/p-16/t8*19-,20-;;;;;;;;;;;;;;;;;;;;/m11111111..................../s1
InChIKeyDEGABOBJFQFBQO-FUIZYNSQSA-A
MW3670.48 g/mol
LogP25.85
Rot. Bonds48

About tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))

tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) (PubChem CID 139136251) has the molecular formula C180H232Cl8N16O24Ti8 and a molecular weight of 3670.48 g/mol. Its IUPAC name is tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)).

Molecular Properties

Compound Nametetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))
PubChem CID139136251
Molecular FormulaC180H232Cl8N16O24Ti8
Molecular Weight3670.48 g/mol
Exact Mass3665.08
IUPAC Nametetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))
SMILESCc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/8C22H30N2O2.4CH2Cl2.8O.8Ti/c8*1-15-7-9-21(25)17(11-15)13-23-19-5-3-4-6-20(19)24-14-18-12-16(2)8-10-22(18)26;4*2-1-3;;;;;;;;;;;;;;;;/h8*7-12,19-20,23-26H,3-6,13-14H2,1-2H3;4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;8*-2;8*+4/p-16/t8*19-,20-;;;;;;;;;;;;;;;;;;;;/m11111111..................../s1
InChIKeyDEGABOBJFQFBQO-FUIZYNSQSA-A
XLogP25.85
TPSA789.44 Ų
H-Bond Donors16
H-Bond Acceptors32
Rotatable Bonds48
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003670.48
LogP ≤ 525.85
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1032

Analyze tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) with MolForge

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Related Compounds

2-[(2,5-dimethylphenyl)methylamino]cyclohexan-1-ol
CID 62358499
4-methyl-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 113240107
trans-(1R,2R)-1-N,2-N-bis[(2-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 15739492
N-[(2,5-dimethylphenyl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 103701269
2-N-[(2-methylphenyl)methyl]-1-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71502120
1-N-benzyl-2-N-[(4-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 71501767
magnesium 4-methyl-2-[(5-methyl-2-oxidophenyl)methyl]phenolate
CID 147715215
tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
CID 173292750
1-N-methyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 170325151
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
2-[[[(1R,2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]cyclohexyl]amino]methyl]-6-methylphenol
CID 90329687

Frequently Asked Questions

What is the IUPAC name of tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))?
The IUPAC name of tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) (CID 139136251) is tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)).
What is the SMILES notation for tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))?
The canonical SMILES for tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) is Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.Cc1ccc([O-])c(CN[C@@H]2CCCC[C@H]2NCc2cc(C)ccc2[O-])c1.ClCCl.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))?
The InChIKey is DEGABOBJFQFBQO-FUIZYNSQSA-A. The full InChI is InChI=1S/8C22H30N2O2.4CH2Cl2.8O.8Ti/c8*1-15-7-9-21(25)17(11-15)13-23-19-5-3-4-6-20(19)24-14-18-12-16(2)8-10-22(18)26;4*2-1-3;;;;;;;;;;;;;;;;/h8*7-12,19-20,23-26H,3-6,13-14H2,1-2H3;4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;8*-2;8*+4/p-16/t8*19-,20-;;;;;;;;;;;;;;;;;;;;/m11111111..................../s1.
What are the key properties of tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+))?
tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) has a molecular weight of 3670.48 g/mol, XLogP of 25.85, 48 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dichloromethane);octakis(4-methyl-2-[[[(1R,2R)-2-[(5-methyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);octakis(oxygen(2-));octakis(titanium(4+)) is sourced from PubChem (CID 139136251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).