bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))

C94H128N8O4Yb4 — CID 139107018

IUPACbis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))
SMILESC1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Yb+3].[Yb+3].[Yb+3].[Yb+3]
InChIInChI=1S/2C36H48N4.2C7H8.2C4H8O.2O.4Yb/c2*1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;;;;;/h2*17-24H,9-16H2,1-8H3;2*2-6H,1H3;2*1-4H2;;;;;;/q2*-4;;;;;2*-2;4*+3
InChIKeyGMSPCDHJIDAPOH-UHFFFAOYSA-N
MW2126.27 g/mol
LogP21.85
Rot. Bonds16

About bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))

bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) (PubChem CID 139107018) has the molecular formula C94H128N8O4Yb4 and a molecular weight of 2126.27 g/mol. Its IUPAC name is bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)).

Molecular Properties

Compound Namebis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))
PubChem CID139107018
Molecular FormulaC94H128N8O4Yb4
Molecular Weight2126.27 g/mol
Exact Mass2128.76
IUPAC Namebis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))
SMILESC1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Yb+3].[Yb+3].[Yb+3].[Yb+3]
InChIInChI=1S/2C36H48N4.2C7H8.2C4H8O.2O.4Yb/c2*1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;;;;;/h2*17-24H,9-16H2,1-8H3;2*2-6H,1H3;2*1-4H2;;;;;;/q2*-4;;;;;2*-2;4*+3
InChIKeyGMSPCDHJIDAPOH-UHFFFAOYSA-N
XLogP21.85
TPSA188.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002126.27
LogP ≤ 521.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))?
The IUPAC name of bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) (CID 139107018) is bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)).
What is the SMILES notation for bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))?
The canonical SMILES for bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) is C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.Cc1ccccc1.Cc1ccccc1.[O-2].[O-2].[Yb+3].[Yb+3].[Yb+3].[Yb+3].
What is the InChIKey of bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))?
The InChIKey is GMSPCDHJIDAPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H48N4.2C7H8.2C4H8O.2O.4Yb/c2*1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;;;;;;/h2*17-24H,9-16H2,1-8H3;2*2-6H,1H3;2*1-4H2;;;;;;/q2*-4;;;;;2*-2;4*+3.
What are the key properties of bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+))?
bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) has a molecular weight of 2126.27 g/mol, XLogP of 21.85, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide);oxolane;bis(oxygen(2-));toluene;tetrakis(ytterbium(3+)) is sourced from PubChem (CID 139107018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).