10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide

C76H36F20N8O2 — CID 139114908

IUPAC10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide
SMILESCOc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.COc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
InChIInChI=1S/2C38H18F10N4O/c2*1-53-15-4-2-14(3-5-15)24-18-10-12-22(51-18)25(27-29(39)33(43)37(47)34(44)30(27)40)20-8-6-16(49-20)17-7-9-21(50-17)26(23-13-11-19(24)52-23)28-31(41)35(45)38(48)36(46)32(28)42/h2*2-13,49,51-52H,1H3/b2*24-18-,25-22+
InChIKeyVOJNVLDVSYTPEW-XEGUOZPFSA-N
MW1473.14 g/mol
LogP22.09
Rot. Bonds8

About 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide

10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide (PubChem CID 139114908) has the molecular formula C76H36F20N8O2 and a molecular weight of 1473.14 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide
PubChem CID139114908
Molecular FormulaC76H36F20N8O2
Molecular Weight1473.14 g/mol
Exact Mass1472.26
IUPAC Name10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide
SMILESCOc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.COc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
InChIInChI=1S/2C38H18F10N4O/c2*1-53-15-4-2-14(3-5-15)24-18-10-12-22(51-18)25(27-29(39)33(43)37(47)34(44)30(27)40)20-8-6-16(49-20)17-7-9-21(50-17)26(23-13-11-19(24)52-23)28-31(41)35(45)38(48)36(46)32(28)42/h2*2-13,49,51-52H,1H3/b2*24-18-,25-22+
InChIKeyVOJNVLDVSYTPEW-XEGUOZPFSA-N
XLogP22.09
TPSA141.40 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.14
LogP ≤ 522.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide?
The IUPAC name of 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide (CID 139114908) is 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide.
What is the SMILES notation for 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide?
The canonical SMILES for 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide is COc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.COc1ccc(-c2c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([n-]3)[c+](-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide?
The InChIKey is VOJNVLDVSYTPEW-XEGUOZPFSA-N. The full InChI is InChI=1S/2C38H18F10N4O/c2*1-53-15-4-2-14(3-5-15)24-18-10-12-22(51-18)25(27-29(39)33(43)37(47)34(44)30(27)40)20-8-6-16(49-20)17-7-9-21(50-17)26(23-13-11-19(24)52-23)28-31(41)35(45)38(48)36(46)32(28)42/h2*2-13,49,51-52H,1H3/b2*24-18-,25-22+.
What are the key properties of 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide?
10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide has a molecular weight of 1473.14 g/mol, XLogP of 22.09, 8 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-15-ylium-24-ide is sourced from PubChem (CID 139114908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).