ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate

C92H70N8O3Ru2 — CID 11982081

IUPACethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CCO.CCO.O.[Ru+2].[Ru+2]
InChIInChI=1S/2C44H28N4.2C2H6O.H2O.2Ru/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-3;;;/h2*1-28H;2*3H,2H2,1H3;1H2;;/q2*-2;;;;2*+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;
InChIKeyMPTJQOSKVUNWCA-OTNZCFKPSA-N
MW1537.76 g/mol
LogP20.33
Rot. Bonds8

About ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate

ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate (PubChem CID 11982081) has the molecular formula C92H70N8O3Ru2 and a molecular weight of 1537.76 g/mol. Its IUPAC name is ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate.

Molecular Properties

Compound Nameethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
PubChem CID11982081
Molecular FormulaC92H70N8O3Ru2
Molecular Weight1537.76 g/mol
Exact Mass1538.37
IUPAC Nameethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CCO.CCO.O.[Ru+2].[Ru+2]
InChIInChI=1S/2C44H28N4.2C2H6O.H2O.2Ru/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-3;;;/h2*1-28H;2*3H,2H2,1H3;1H2;;/q2*-2;;;;2*+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;
InChIKeyMPTJQOSKVUNWCA-OTNZCFKPSA-N
XLogP20.33
TPSA179.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001537.76
LogP ≤ 520.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
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CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
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chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
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Frequently Asked Questions

What is the IUPAC name of ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate?
The IUPAC name of ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate (CID 11982081) is ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate.
What is the SMILES notation for ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate?
The canonical SMILES for ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CCO.CCO.O.[Ru+2].[Ru+2].
What is the InChIKey of ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate?
The InChIKey is MPTJQOSKVUNWCA-OTNZCFKPSA-N. The full InChI is InChI=1S/2C44H28N4.2C2H6O.H2O.2Ru/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*1-2-3;;;/h2*1-28H;2*3H,2H2,1H3;1H2;;/q2*-2;;;;2*+2/b2*41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;;;.
What are the key properties of ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate?
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate has a molecular weight of 1537.76 g/mol, XLogP of 20.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate is sourced from PubChem (CID 11982081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).