2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol

C37H16F10N4O — CID 162656321

IUPAC2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESOc1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-18-7-5-14(48-18)15-6-8-19(49-15)25(27-30(40)34(44)37(47)35(45)31(27)41)21-12-10-17(51-21)23(16-9-11-20(24)50-16)13-3-1-2-4-22(13)52/h1-12,48-50,52H/b15-14-,23-16-,23-17-,24-18+,24-20+,25-19+,25-21+
InChIKeyLDNYPWWKQQLAAL-PPKFRBNJSA-N
MW722.54 g/mol
LogP10.79
Rot. Bonds3

About 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol

2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (PubChem CID 162656321) has the molecular formula C37H16F10N4O and a molecular weight of 722.54 g/mol. Its IUPAC name is 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.

Molecular Properties

Compound Name2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
PubChem CID162656321
Molecular FormulaC37H16F10N4O
Molecular Weight722.54 g/mol
Exact Mass722.12
IUPAC Name2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESOc1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc1[nH]3)C=C2
InChIInChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-18-7-5-14(48-18)15-6-8-19(49-15)25(27-30(40)34(44)37(47)35(45)31(27)41)21-12-10-17(51-21)23(16-9-11-20(24)50-16)13-3-1-2-4-22(13)52/h1-12,48-50,52H/b15-14-,23-16-,23-17-,24-18+,24-20+,25-19+,25-21+
InChIKeyLDNYPWWKQQLAAL-PPKFRBNJSA-N
XLogP10.79
TPSA80.49 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.54
LogP ≤ 510.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The IUPAC name of 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (CID 162656321) is 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.
What is the SMILES notation for 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The canonical SMILES for 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is Oc1ccccc1-c1c2nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc1[nH]3)C=C2.
What is the InChIKey of 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The InChIKey is LDNYPWWKQQLAAL-PPKFRBNJSA-N. The full InChI is InChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-18-7-5-14(48-18)15-6-8-19(49-15)25(27-30(40)34(44)37(47)35(45)31(27)41)21-12-10-17(51-21)23(16-9-11-20(24)50-16)13-3-1-2-4-22(13)52/h1-12,48-50,52H/b15-14-,23-16-,23-17-,24-18+,24-20+,25-19+,25-21+.
What are the key properties of 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol has a molecular weight of 722.54 g/mol, XLogP of 10.79, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is sourced from PubChem (CID 162656321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).