bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))

C120H144N2O8Ti2 — CID 139041761

IUPACbis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[Ti+4].[Ti+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C39H45NO2.5C6H6.4C3H7O.2Ti/c2*1-22-6-30(36(41)32(8-22)38-16-24-10-25(17-38)12-26(11-24)18-38)34-4-3-5-35(40-34)31-7-23(2)9-33(37(31)42)39-19-27-13-28(20-39)15-29(14-27)21-39;5*1-2-4-6-5-3-1;4*1-3(2)4;;/h2*3-9,24-29,41-42H,10-21H2,1-2H3;5*1-6H;4*3H,1-2H3;;/q;;;;;;;4*-1;2*+4/p-4
InChIKeyMISLEUPTJOYZKH-UHFFFAOYSA-J
MW1838.21 g/mol
LogP23.68
Rot. Bonds8

About bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))

bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) (PubChem CID 139041761) has the molecular formula C120H144N2O8Ti2 and a molecular weight of 1838.21 g/mol. Its IUPAC name is bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)).

Molecular Properties

Compound Namebis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))
PubChem CID139041761
Molecular FormulaC120H144N2O8Ti2
Molecular Weight1838.21 g/mol
Exact Mass1836.99
IUPAC Namebis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[Ti+4].[Ti+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C39H45NO2.5C6H6.4C3H7O.2Ti/c2*1-22-6-30(36(41)32(8-22)38-16-24-10-25(17-38)12-26(11-24)18-38)34-4-3-5-35(40-34)31-7-23(2)9-33(37(31)42)39-19-27-13-28(20-39)15-29(14-27)21-39;5*1-2-4-6-5-3-1;4*1-3(2)4;;/h2*3-9,24-29,41-42H,10-21H2,1-2H3;5*1-6H;4*3H,1-2H3;;/q;;;;;;;4*-1;2*+4/p-4
InChIKeyMISLEUPTJOYZKH-UHFFFAOYSA-J
XLogP23.68
TPSA210.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001838.21
LogP ≤ 523.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))?
The IUPAC name of bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) (CID 139041761) is bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)).
What is the SMILES notation for bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))?
The canonical SMILES for bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])n2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[Ti+4].[Ti+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))?
The InChIKey is MISLEUPTJOYZKH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C39H45NO2.5C6H6.4C3H7O.2Ti/c2*1-22-6-30(36(41)32(8-22)38-16-24-10-25(17-38)12-26(11-24)18-38)34-4-3-5-35(40-34)31-7-23(2)9-33(37(31)42)39-19-27-13-28(20-39)15-29(14-27)21-39;5*1-2-4-6-5-3-1;4*1-3(2)4;;/h2*3-9,24-29,41-42H,10-21H2,1-2H3;5*1-6H;4*3H,1-2H3;;/q;;;;;;;4*-1;2*+4/p-4.
What are the key properties of bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+))?
bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) has a molecular weight of 1838.21 g/mol, XLogP of 23.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1-adamantyl)-6-[6-[3-(1-adamantyl)-5-methyl-2-oxidophenyl]-2-pyridinyl]-4-methylphenolate);benzene;tetrakis(propan-2-olate);bis(titanium(4+)) is sourced from PubChem (CID 139041761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).