carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide

C87H82N4O2Ru — CID 11029675

IUPACcarbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1ccc([n-]1)c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1nc(c(-c3c4c(cc5c3[C@H]3CC[C@@H]5C3)[C@@H]3CC[C@H]4C3)c3ccc([n-]3)c2-c2c3c(cc4c2[C@H]2CC[C@@H]4C2)[C@@H]2CC[C@H]3C2)C=C1.CCO.[C-]#[O+].[Ru+2]
InChIInChI=1S/C84H76N4.C2H6O.CO.Ru/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83;1-2-3;1-2;/h17-24,33-52H,1-16,25-32H2;3H,2H2,1H3;;/q-2;;;+2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+;;;/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+;;;/m1.../s1
InChIKeyIIJZZILYBLFLER-OOPVQYDGSA-N
MW1316.71 g/mol
LogP21.46
Rot. Bonds4

About carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide

carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide (PubChem CID 11029675) has the molecular formula C87H82N4O2Ru and a molecular weight of 1316.71 g/mol. Its IUPAC name is carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide.

Molecular Properties

Compound Namecarbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide
PubChem CID11029675
Molecular FormulaC87H82N4O2Ru
Molecular Weight1316.71 g/mol
Exact Mass1316.55
IUPAC Namecarbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1ccc([n-]1)c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1nc(c(-c3c4c(cc5c3[C@H]3CC[C@@H]5C3)[C@@H]3CC[C@H]4C3)c3ccc([n-]3)c2-c2c3c(cc4c2[C@H]2CC[C@@H]4C2)[C@@H]2CC[C@H]3C2)C=C1.CCO.[C-]#[O+].[Ru+2]
InChIInChI=1S/C84H76N4.C2H6O.CO.Ru/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83;1-2-3;1-2;/h17-24,33-52H,1-16,25-32H2;3H,2H2,1H3;;/q-2;;;+2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+;;;/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+;;;/m1.../s1
InChIKeyIIJZZILYBLFLER-OOPVQYDGSA-N
XLogP21.46
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.71
LogP ≤ 521.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide?
The IUPAC name of carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide (CID 11029675) is carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide.
What is the SMILES notation for carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide?
The canonical SMILES for carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide is C1=Cc2nc1c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1ccc([n-]1)c(-c1c3c(cc4c1[C@H]1CC[C@@H]4C1)[C@@H]1CC[C@H]3C1)c1nc(c(-c3c4c(cc5c3[C@H]3CC[C@@H]5C3)[C@@H]3CC[C@H]4C3)c3ccc([n-]3)c2-c2c3c(cc4c2[C@H]2CC[C@@H]4C2)[C@@H]2CC[C@H]3C2)C=C1.CCO.[C-]#[O+].[Ru+2].
What is the InChIKey of carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide?
The InChIKey is IIJZZILYBLFLER-OOPVQYDGSA-N. The full InChI is InChI=1S/C84H76N4.C2H6O.CO.Ru/c1-9-45-25-37(1)53-33-54-38-2-10-46(26-38)70(54)81(69(45)53)77-61-17-19-63(85-61)78(82-71-47-11-3-39(27-47)55(71)34-56-40-4-12-48(28-40)72(56)82)65-21-23-67(87-65)80(84-75-51-15-7-43(31-51)59(75)36-60-44-8-16-52(32-44)76(60)84)68-24-22-66(88-68)79(64-20-18-62(77)86-64)83-73-49-13-5-41(29-49)57(73)35-58-42-6-14-50(30-42)74(58)83;1-2-3;1-2;/h17-24,33-52H,1-16,25-32H2;3H,2H2,1H3;;/q-2;;;+2/b77-61+,77-62+,78-63+,78-65+,79-64+,79-66+,80-67+,80-68+;;;/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+;;;/m1.../s1.
What are the key properties of carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide?
carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide has a molecular weight of 1316.71 g/mol, XLogP of 21.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanol;ruthenium(2+);5,10,15,20-tetrakis[(1S,5S,8R,12R)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,9-trienyl]porphyrin-22,24-diide is sourced from PubChem (CID 11029675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).