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

C37H16F10N4O — CID 162668394

IUPAC4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESOc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-19-7-5-15(48-19)16-6-8-20(49-16)25(27-30(40)34(44)37(47)35(45)31(27)41)22-12-10-18(51-22)23(17-9-11-21(24)50-17)13-1-3-14(52)4-2-13/h1-12,48-50,52H/b16-15-,23-17-,23-18-,24-19+,24-21+,25-20+,25-22+
InChIKeyMHOAIVUYWCHQTE-SZJGTTMVSA-N
MW722.54 g/mol
LogP10.79
Rot. Bonds3

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

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (PubChem CID 162668394) has the molecular formula C37H16F10N4O and a molecular weight of 722.54 g/mol. Its IUPAC name is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.

Molecular Properties

Compound Name4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
PubChem CID162668394
Molecular FormulaC37H16F10N4O
Molecular Weight722.54 g/mol
Exact Mass722.12
IUPAC Name4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
SMILESOc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-19-7-5-15(48-19)16-6-8-20(49-16)25(27-30(40)34(44)37(47)35(45)31(27)41)22-12-10-18(51-22)23(17-9-11-21(24)50-17)13-1-3-14(52)4-2-13/h1-12,48-50,52H/b16-15-,23-17-,23-18-,24-19+,24-21+,25-20+,25-22+
InChIKeyMHOAIVUYWCHQTE-SZJGTTMVSA-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 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The IUPAC name of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol (CID 162668394) is 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol.
What is the SMILES notation for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The canonical SMILES for 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is Oc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
The InChIKey is MHOAIVUYWCHQTE-SZJGTTMVSA-N. The full InChI is InChI=1S/C37H16F10N4O/c38-28-26(29(39)33(43)36(46)32(28)42)24-19-7-5-15(48-19)16-6-8-20(49-16)25(27-30(40)34(44)37(47)35(45)31(27)41)22-12-10-18(51-22)23(17-9-11-21(24)50-17)13-1-3-14(52)4-2-13/h1-12,48-50,52H/b16-15-,23-17-,23-18-,24-19+,24-21+,25-20+,25-22+.
What are the key properties of 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol?
4-[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 4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenol is sourced from PubChem (CID 162668394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).