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

C38H22F4N4OS — CID 136738852

IUPAC4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H22F4N4OS/c39-34-33(35(40)37(42)38(36(34)41)48-26-4-2-1-3-5-26)32-29-16-10-23(45-29)18-21-8-14-27(43-21)31(20-6-12-25(47)13-7-20)28-15-9-22(44-28)19-24-11-17-30(32)46-24/h1-19,43,46-47H/b21-18-,22-19-,23-18-,24-19-,31-27-,31-28-,32-29+,32-30+
InChIKeyKBZNKGIIUGOZTJ-KNZWHTTDSA-N
MW658.68 g/mol
LogP10.40
Rot. Bonds4

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

4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 136738852) has the molecular formula C38H22F4N4OS and a molecular weight of 658.68 g/mol. Its IUPAC name is 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID136738852
Molecular FormulaC38H22F4N4OS
Molecular Weight658.68 g/mol
Exact Mass658.15
IUPAC Name4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol
SMILESOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H22F4N4OS/c39-34-33(35(40)37(42)38(36(34)41)48-26-4-2-1-3-5-26)32-29-16-10-23(45-29)18-21-8-14-27(43-21)31(20-6-12-25(47)13-7-20)28-15-9-22(44-28)19-24-11-17-30(32)46-24/h1-19,43,46-47H/b21-18-,22-19-,23-18-,24-19-,31-27-,31-28-,32-29+,32-30+
InChIKeyKBZNKGIIUGOZTJ-KNZWHTTDSA-N
XLogP10.40
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 510.40
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-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 136738852) is 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol is Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccccc5)c(F)c4F)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is KBZNKGIIUGOZTJ-KNZWHTTDSA-N. The full InChI is InChI=1S/C38H22F4N4OS/c39-34-33(35(40)37(42)38(36(34)41)48-26-4-2-1-3-5-26)32-29-16-10-23(45-29)18-21-8-14-27(43-21)31(20-6-12-25(47)13-7-20)28-15-9-22(44-28)19-24-11-17-30(32)46-24/h1-19,43,46-47H/b21-18-,22-19-,23-18-,24-19-,31-27-,31-28-,32-29+,32-30+.
What are the key properties of 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol?
4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 658.68 g/mol, XLogP of 10.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(2,3,5,6-tetrafluoro-4-phenylsulfanylphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 136738852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).