bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate

C46H36I4O7Ti2 — CID 101443914

IUPACbis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate
SMILESCC(C)[O-].CC(C)[O-].O.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[Ti+3].[Ti+3]
InChIInChI=1S/2C20H12I2O2.2C3H7O.H2O.2Ti/c2*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;2*1-3(2)4;;;/h2*1-10,23-24H;2*3H,1-2H3;1H2;;/q;;2*-1;;2*+3/p-4
InChIKeyKCQYCMUMDDDFDP-UHFFFAOYSA-J
MW1304.14 g/mol
LogP8.71
Rot. Bonds2

About bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate

bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate (PubChem CID 101443914) has the molecular formula C46H36I4O7Ti2 and a molecular weight of 1304.14 g/mol. Its IUPAC name is bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate.

Molecular Properties

Compound Namebis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate
PubChem CID101443914
Molecular FormulaC46H36I4O7Ti2
Molecular Weight1304.14 g/mol
Exact Mass1303.76
IUPAC Namebis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate
SMILESCC(C)[O-].CC(C)[O-].O.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[Ti+3].[Ti+3]
InChIInChI=1S/2C20H12I2O2.2C3H7O.H2O.2Ti/c2*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;2*1-3(2)4;;;/h2*1-10,23-24H;2*3H,1-2H3;1H2;;/q;;2*-1;;2*+3/p-4
InChIKeyKCQYCMUMDDDFDP-UHFFFAOYSA-J
XLogP8.71
TPSA169.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001304.14
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexakis(6-bromo-1-(6-bromo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);tetrakis(zirconium(4+));tetrahydroxide
CID 25055484
1,4-diiodobenzene;2,6-diiodonaphthalene
CID 70426003
2-iodo-7-propylphenanthrene
CID 22044694
aluminum;lithium;bis(1-(2-oxidonaphthalen-1-yl)naphthalen-2-olate)
CID 11556215
2-ethynyl-7-iodophenanthrene
CID 131953556
molecular hydrogen;1-(2-oxidonaphthalen-1-yl)naphthalen-2-olate;uranium
CID 102206334
2-ethoxy-1-[2-ethoxy-6-[6-ethoxy-5-(2-ethoxynaphthalen-1-yl)naphthalen-2-yl]naphthalen-1-yl]-6-iodonaphthalene
CID 10974840
3-bromo-1-(3-bromo-2-hydroxy-6-iodonaphthalen-1-yl)-6-iodonaphthalen-2-ol
CID 101493673
(5-iodoindazol-1-yl)-tri(propan-2-yl)silane
CID 67044267
3,6-diiodoacridine
CID 634773
1,6-diiodoanthracene
CID 130319188
7-iodoisoquinolin-4-ol
CID 151672694

Frequently Asked Questions

What is the IUPAC name of bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate?
The IUPAC name of bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate (CID 101443914) is bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate.
What is the SMILES notation for bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate?
The canonical SMILES for bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate is CC(C)[O-].CC(C)[O-].O.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[O-]c1ccc2cc(I)ccc2c1-c1c([O-])ccc2cc(I)ccc12.[Ti+3].[Ti+3].
What is the InChIKey of bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate?
The InChIKey is KCQYCMUMDDDFDP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H12I2O2.2C3H7O.H2O.2Ti/c2*21-13-3-5-15-11(9-13)1-7-17(23)19(15)20-16-6-4-14(22)10-12(16)2-8-18(20)24;2*1-3(2)4;;;/h2*1-10,23-24H;2*3H,1-2H3;1H2;;/q;;2*-1;;2*+3/p-4.
What are the key properties of bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate?
bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate has a molecular weight of 1304.14 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-iodo-1-(6-iodo-2-oxidonaphthalen-1-yl)naphthalen-2-olate);bis(propan-2-olate);bis(titanium(3+));hydrate is sourced from PubChem (CID 101443914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).