tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene

C115H92N8O8Ti2 — CID 139173206

IUPACtetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene
SMILESCNc1ccccn1.CNc1ccccn1.CNc1ccccn1.CNc1ccccn1.Cc1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C42H30O4.C7H8.4C6H8N2.2Ti/c2*43-39-31(27-11-3-1-4-12-27)15-7-19-35(39)37-21-9-17-33(41(37)45)29-23-25-30(26-24-29)34-18-10-22-38(42(34)46)36-20-8-16-32(40(36)44)28-13-5-2-6-14-28;1-7-5-3-2-4-6-7;4*1-7-6-4-2-3-5-8-6;;/h2*1-26,43-46H;2-6H,1H3;4*2-5H,1H3,(H,7,8);;/q;;;;;;;2*+4/p-8
InChIKeyAQAOSJVFTPPSFW-UHFFFAOYSA-F
MW1809.78 g/mol
LogP22.45
Rot. Bonds16

About tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene

tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene (PubChem CID 139173206) has the molecular formula C115H92N8O8Ti2 and a molecular weight of 1809.78 g/mol. Its IUPAC name is tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene.

Molecular Properties

Compound Nametetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene
PubChem CID139173206
Molecular FormulaC115H92N8O8Ti2
Molecular Weight1809.78 g/mol
Exact Mass1808.60
IUPAC Nametetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene
SMILESCNc1ccccn1.CNc1ccccn1.CNc1ccccn1.CNc1ccccn1.Cc1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[Ti+4].[Ti+4]
InChIInChI=1S/2C42H30O4.C7H8.4C6H8N2.2Ti/c2*43-39-31(27-11-3-1-4-12-27)15-7-19-35(39)37-21-9-17-33(41(37)45)29-23-25-30(26-24-29)34-18-10-22-38(42(34)46)36-20-8-16-32(40(36)44)28-13-5-2-6-14-28;1-7-5-3-2-4-6-7;4*1-7-6-4-2-3-5-8-6;;/h2*1-26,43-46H;2-6H,1H3;4*2-5H,1H3,(H,7,8);;/q;;;;;;;2*+4/p-8
InChIKeyAQAOSJVFTPPSFW-UHFFFAOYSA-F
XLogP22.45
TPSA284.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.78
LogP ≤ 522.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

Tetrakis(cobalt(2+));tetrakis([2,6-di(propan-2-yl)phenyl] phosphate);tetrakis(pyridin-2-amine)
CID 139165763
Bis(osmium(2+));bis(2-(2-oxidophenyl)phenolate);tetrakis(phenyl(pyridin-2-yl)diazene)
CID 139168103
tetrakis(2,3-dihydro-1H-pyrrolo[2,3-b]pyridine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene
CID 139173204
N-[2-[2-(dipyridin-2-ylamino)oxyphenyl]phenoxy]-N-pyridin-2-ylpyridin-2-amine
CID 101337113

Frequently Asked Questions

What is the IUPAC name of tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene?
The IUPAC name of tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene (CID 139173206) is tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene.
What is the SMILES notation for tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene?
The canonical SMILES for tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene is CNc1ccccn1.CNc1ccccn1.CNc1ccccn1.CNc1ccccn1.Cc1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[O-]c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3cccc(-c4cccc(-c5ccccc5)c4[O-])c3[O-])cc2)c1[O-].[Ti+4].[Ti+4].
What is the InChIKey of tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene?
The InChIKey is AQAOSJVFTPPSFW-UHFFFAOYSA-F. The full InChI is InChI=1S/2C42H30O4.C7H8.4C6H8N2.2Ti/c2*43-39-31(27-11-3-1-4-12-27)15-7-19-35(39)37-21-9-17-33(41(37)45)29-23-25-30(26-24-29)34-18-10-22-38(42(34)46)36-20-8-16-32(40(36)44)28-13-5-2-6-14-28;1-7-5-3-2-4-6-7;4*1-7-6-4-2-3-5-8-6;;/h2*1-26,43-46H;2-6H,1H3;4*2-5H,1H3,(H,7,8);;/q;;;;;;;2*+4/p-8.
What are the key properties of tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene?
tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene has a molecular weight of 1809.78 g/mol, XLogP of 22.45, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N-methylpyridin-2-amine);bis(2-[2-oxido-3-[4-[2-oxido-3-(2-oxido-3-phenylphenyl)phenyl]phenyl]phenyl]-6-phenylphenolate);bis(titanium(4+));toluene is sourced from PubChem (CID 139173206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).