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

C119H92N8O8Ti2 — CID 139173204

IUPACtetrakis(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
SMILESCc1ccccc1.[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].c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2
InChIInChI=1S/2C42H30O4.4C7H8N2.C7H8.2Ti/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;4*1-2-6-3-5-9-7(6)8-4-1;1-7-5-3-2-4-6-7;;/h2*1-26,43-46H;4*1-2,4H,3,5H2,(H,8,9);2-6H,1H3;;/q;;;;;;;2*+4/p-8
InChIKeyBDUJGJZLYXJTMO-UHFFFAOYSA-F
MW1857.83 g/mol
LogP22.15
Rot. Bonds12

About 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

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 (PubChem CID 139173204) has the molecular formula C119H92N8O8Ti2 and a molecular weight of 1857.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis(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
PubChem CID139173204
Molecular FormulaC119H92N8O8Ti2
Molecular Weight1857.83 g/mol
Exact Mass1856.60
IUPAC Nametetrakis(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
SMILESCc1ccccc1.[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].c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2
InChIInChI=1S/2C42H30O4.4C7H8N2.C7H8.2Ti/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;4*1-2-6-3-5-9-7(6)8-4-1;1-7-5-3-2-4-6-7;;/h2*1-26,43-46H;4*1-2,4H,3,5H2,(H,8,9);2-6H,1H3;;/q;;;;;;;2*+4/p-8
InChIKeyBDUJGJZLYXJTMO-UHFFFAOYSA-F
XLogP22.15
TPSA284.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001857.83
LogP ≤ 522.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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].c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)CCN2.
What is the InChIKey of 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?
The InChIKey is BDUJGJZLYXJTMO-UHFFFAOYSA-F. The full InChI is InChI=1S/2C42H30O4.4C7H8N2.C7H8.2Ti/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;4*1-2-6-3-5-9-7(6)8-4-1;1-7-5-3-2-4-6-7;;/h2*1-26,43-46H;4*1-2,4H,3,5H2,(H,8,9);2-6H,1H3;;/q;;;;;;;2*+4/p-8.
What are the key properties of 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?
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 has a molecular weight of 1857.83 g/mol, XLogP of 22.15, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139173204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).