4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol

C39H24F4N4OS — CID 136738844

IUPAC4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(SCc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C39H24F4N4OS/c40-35-34(36(41)38(43)39(37(35)42)49-20-21-4-2-1-3-5-21)33-30-16-10-25(46-30)18-23-8-14-28(44-23)32(22-6-12-27(48)13-7-22)29-15-9-24(45-29)19-26-11-17-31(33)47-26/h1-19,44,47-48H,20H2/b23-18-,24-19-,25-18-,26-19-,32-28-,32-29-,33-30+,33-31+
InChIKeyABKIOWRDMOKCMM-YTGWQUQHSA-N
MW672.71 g/mol
LogP10.54
Rot. Bonds5

About 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol

4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 136738844) has the molecular formula C39H24F4N4OS and a molecular weight of 672.71 g/mol. Its IUPAC name is 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID136738844
Molecular FormulaC39H24F4N4OS
Molecular Weight672.71 g/mol
Exact Mass672.16
IUPAC Name4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(SCc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C39H24F4N4OS/c40-35-34(36(41)38(43)39(37(35)42)49-20-21-4-2-1-3-5-21)33-30-16-10-25(46-30)18-23-8-14-28(44-23)32(22-6-12-27(48)13-7-22)29-15-9-24(45-29)19-26-11-17-31(33)47-26/h1-19,44,47-48H,20H2/b23-18-,24-19-,25-18-,26-19-,32-28-,32-29-,33-30+,33-31+
InChIKeyABKIOWRDMOKCMM-YTGWQUQHSA-N
XLogP10.54
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 136738844) is 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(SCc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is ABKIOWRDMOKCMM-YTGWQUQHSA-N. The full InChI is InChI=1S/C39H24F4N4OS/c40-35-34(36(41)38(43)39(37(35)42)49-20-21-4-2-1-3-5-21)33-30-16-10-25(46-30)18-23-8-14-28(44-23)32(22-6-12-27(48)13-7-22)29-15-9-24(45-29)19-26-11-17-31(33)47-26/h1-19,44,47-48H,20H2/b23-18-,24-19-,25-18-,26-19-,32-28-,32-29-,33-30+,33-31+.
What are the key properties of 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol?
4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 672.71 g/mol, XLogP of 10.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-benzylsulfanyl-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 136738844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).