bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))

C118H156N6O8Ti2 — CID 139126214

IUPACbis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))
SMILESCC#N.CC#N.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Ti+4].[Ti+4].c1ccccc1
InChIInChI=1S/2C45H69NO3.2C9H7NO.C6H6.2C2H3N.2Ti/c2*1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-4-6-5-3-1;2*1-2-3;;/h2*19-24,47-49H,25-27H2,1-18H3;2*1-6,11H;1-6H;2*1H3;;/q;;;;;;;2*+4/p-8
InChIKeySBNRGATTWLEBAO-UHFFFAOYSA-F
MW1882.31 g/mol
LogP25.15
Rot. Bonds12

About bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))

bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) (PubChem CID 139126214) has the molecular formula C118H156N6O8Ti2 and a molecular weight of 1882.31 g/mol. Its IUPAC name is bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)).

Molecular Properties

Compound Namebis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))
PubChem CID139126214
Molecular FormulaC118H156N6O8Ti2
Molecular Weight1882.31 g/mol
Exact Mass1881.09
IUPAC Namebis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))
SMILESCC#N.CC#N.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Ti+4].[Ti+4].c1ccccc1
InChIInChI=1S/2C45H69NO3.2C9H7NO.C6H6.2C2H3N.2Ti/c2*1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-4-6-5-3-1;2*1-2-3;;/h2*19-24,47-49H,25-27H2,1-18H3;2*1-6,11H;1-6H;2*1H3;;/q;;;;;;;2*+4/p-8
InChIKeySBNRGATTWLEBAO-UHFFFAOYSA-F
XLogP25.15
TPSA264.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001882.31
LogP ≤ 525.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) with MolForge

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Related Compounds

Diisopropoxybis(chinoline-8-olato)titanium(IV)
CID 24202322
tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
[2,6-Bis(3,5-dimethylphenyl)phenoxy]-bis[(2-methylquinolin-8-yl)oxy]gallane;(2-tert-butylphenoxy)-bis[(2-methylquinolin-8-yl)oxy]gallane;(2,6-ditert-butylphenoxy)-bis[(2-methylquinolin-8-yl)oxy]gallane;(2,6-dimethyl-4-phenylphenoxy)-bis[[2-(trifluoromethyl)quinolin-8-yl]oxy]gallane
CID 157981729
5,7-Bis(4-methylphenyl)quinolin-8-ol;5,7-bis[4-(trifluoromethyl)phenyl]quinolin-8-ol;dioxotungsten;7-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]quinolin-8-ol
CID 160581931
Tetrakis(8-chinolineolato)titanium(IV)-tetrahydrochloride
CID 368279
CID 16684839
CID 16684839
Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexane;octakis(propan-2-olate);tetrakis(titanium(4+))
CID 139039283
Tricopper;hexakis(5,7-dimethylquinolin-8-olate)
CID 139040557
C23H19CuN3O3
CID 139061955
Di-mu-ethoxy-bis[diethoxy(8-quinolinato)titanium(IV)]
CID 139066411
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))?
The IUPAC name of bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) (CID 139126214) is bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)).
What is the SMILES notation for bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))?
The canonical SMILES for bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) is CC#N.CC#N.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Ti+4].[Ti+4].c1ccccc1.
What is the InChIKey of bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))?
The InChIKey is SBNRGATTWLEBAO-UHFFFAOYSA-F. The full InChI is InChI=1S/2C45H69NO3.2C9H7NO.C6H6.2C2H3N.2Ti/c2*1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-4-6-5-3-1;2*1-2-3;;/h2*19-24,47-49H,25-27H2,1-18H3;2*1-6,11H;1-6H;2*1H3;;/q;;;;;;;2*+4/p-8.
What are the key properties of bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+))?
bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) has a molecular weight of 1882.31 g/mol, XLogP of 25.15, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);benzene;bis(2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate);bis(quinolin-8-olate);bis(titanium(4+)) is sourced from PubChem (CID 139126214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).