bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate

C120H96N4O6Ti2 — CID 135499740

IUPACbis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate
SMILESO.O.Oc1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.Oc1c(/C=N\[C@@H]2CCCC[C@H]2/N=C\c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.[Ti].[Ti]
InChIInChI=1S/2C60H46N2O2.2H2O.2Ti/c2*63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40;;;;/h2*1-14,17-28,31-38,53-54,63-64H,15-16,29-30H2;2*1H2;;/b61-37+,62-38+;61-37-,62-38-;;;;/t2*53-,54-;;;;/m11..../s1
InChIKeySFIGAPANERBGCA-YDXLKQNUSA-N
MW1785.84 g/mol
LogP28.80
Rot. Bonds16

About bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate

bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate (PubChem CID 135499740) has the molecular formula C120H96N4O6Ti2 and a molecular weight of 1785.84 g/mol. Its IUPAC name is bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate.

Molecular Properties

Compound Namebis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate
PubChem CID135499740
Molecular FormulaC120H96N4O6Ti2
Molecular Weight1785.84 g/mol
Exact Mass1784.63
IUPAC Namebis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate
SMILESO.O.Oc1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.Oc1c(/C=N\[C@@H]2CCCC[C@H]2/N=C\c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.[Ti].[Ti]
InChIInChI=1S/2C60H46N2O2.2H2O.2Ti/c2*63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40;;;;/h2*1-14,17-28,31-38,53-54,63-64H,15-16,29-30H2;2*1H2;;/b61-37+,62-38+;61-37-,62-38-;;;;/t2*53-,54-;;;;/m11..../s1
InChIKeySFIGAPANERBGCA-YDXLKQNUSA-N
XLogP28.80
TPSA193.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001785.84
LogP ≤ 528.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate with MolForge

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Related Compounds

cobalt;3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
CID 135471124
3-[[(1S,2S)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;oxovanadium;perchlorate
CID 135481098
1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
CID 136732113
bis(3-[[(1S,2S)-2-[[3-oxido-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-olate);bis(oxygen(2-));bis(titanium(4+))
CID 16735960
3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 136731917
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-[3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136607421
1-[2-hydroxy-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-1-yl]-3-[[(1R,2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]iminomethyl]naphthalen-2-ol
CID 136753837
3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol;manganese;acetate
CID 159266741
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
CID 137069260
3-[[[(1S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 143539466
3-[[[(2S)-2-[[3-hydroxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-methoxynaphthalen-1-yl)naphthalen-2-ol
CID 135973232
1-[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]-N-[(1S,2S)-2-[[3-(methoxymethoxy)-4-[2-(methoxymethoxy)naphthalen-1-yl]naphthalen-2-yl]methylideneamino]cyclohexyl]methanimine
CID 139257954

Frequently Asked Questions

What is the IUPAC name of bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate?
The IUPAC name of bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate (CID 135499740) is bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate.
What is the SMILES notation for bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate?
The canonical SMILES for bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate is O.O.Oc1c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.Oc1c(/C=N\[C@@H]2CCCC[C@H]2/N=C\c2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.[Ti].[Ti].
What is the InChIKey of bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate?
The InChIKey is SFIGAPANERBGCA-YDXLKQNUSA-N. The full InChI is InChI=1S/2C60H46N2O2.2H2O.2Ti/c2*63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40;;;;/h2*1-14,17-28,31-38,53-54,63-64H,15-16,29-30H2;2*1H2;;/b61-37+,62-38+;61-37-,62-38-;;;;/t2*53-,54-;;;;/m11..../s1.
What are the key properties of bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate?
bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate has a molecular weight of 1785.84 g/mol, XLogP of 28.80, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol);titanium;dihydrate is sourced from PubChem (CID 135499740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).