bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride

C96H90Cl2N8O4Zr2 — CID 139184339

IUPACbis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride
SMILESC1CCOC1.C1CCOC1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C44H37N4O.2C4H8O.2ClH.2Zr/c2*1-24-20-26(3)40(27(4)21-24)43-36-14-12-32(45-36)33-13-15-37(46-33)44(41-28(5)22-25(2)23-29(41)6)39-19-17-35(48-39)42(34-16-18-38(43)47-34)30-8-10-31(49-7)11-9-30;2*1-2-4-5-3-1;;;;/h2*8-23H,1-7H3;2*1-4H2;2*1H;;/q2*-1;;;;;2*+2/p-2
InChIKeyYTFMSJHRDBINHO-UHFFFAOYSA-L
MW1673.18 g/mol
LogP12.42
Rot. Bonds8

About bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride

bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride (PubChem CID 139184339) has the molecular formula C96H90Cl2N8O4Zr2 and a molecular weight of 1673.18 g/mol. Its IUPAC name is bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride
PubChem CID139184339
Molecular FormulaC96H90Cl2N8O4Zr2
Molecular Weight1673.18 g/mol
Exact Mass1668.46
IUPAC Namebis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride
SMILESC1CCOC1.C1CCOC1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C44H37N4O.2C4H8O.2ClH.2Zr/c2*1-24-20-26(3)40(27(4)21-24)43-36-14-12-32(45-36)33-13-15-37(46-33)44(41-28(5)22-25(2)23-29(41)6)39-19-17-35(48-39)42(34-16-18-38(43)47-34)30-8-10-31(49-7)11-9-30;2*1-2-4-5-3-1;;;;/h2*8-23H,1-7H3;2*1-4H2;2*1H;;/q2*-1;;;;;2*+2/p-2
InChIKeyYTFMSJHRDBINHO-UHFFFAOYSA-L
XLogP12.42
TPSA149.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001673.18
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride?
The IUPAC name of bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride (CID 139184339) is bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride?
The canonical SMILES for bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride is C1CCOC1.C1CCOC1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.COc1ccc([C+]2c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc([n-]3)-c3ccc([n-]3)[C+](c3c(C)cc(C)cc3C)c3ccc2[n-]3)cc1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride?
The InChIKey is YTFMSJHRDBINHO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C44H37N4O.2C4H8O.2ClH.2Zr/c2*1-24-20-26(3)40(27(4)21-24)43-36-14-12-32(45-36)33-13-15-37(46-33)44(41-28(5)22-25(2)23-29(41)6)39-19-17-35(48-39)42(34-16-18-38(43)47-34)30-8-10-31(49-7)11-9-30;2*1-2-4-5-3-1;;;;/h2*8-23H,1-7H3;2*1-4H2;2*1H;;/q2*-1;;;;;2*+2/p-2.
What are the key properties of bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride?
bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride has a molecular weight of 1673.18 g/mol, XLogP of 12.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-(4-methoxyphenyl)-5,15-bis(2,4,6-trimethylphenyl)corrin-5,10,15-triylium-21,22,23,24-tetraide);oxolane;bis(zirconium(2+));dichloride is sourced from PubChem (CID 139184339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).