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

C38H23F4N5OS — CID 136738836

IUPAC4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESNc1ccccc1Sc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C38H23F4N5OS/c39-34-33(35(40)37(42)38(36(34)41)49-30-4-2-1-3-25(30)43)32-28-15-9-22(46-28)17-20-7-13-26(44-20)31(19-5-11-24(48)12-6-19)27-14-8-21(45-27)18-23-10-16-29(32)47-23/h1-18,44,47-48H,43H2/b20-17-,21-18-,22-17-,23-18-,31-26-,31-27-,32-28+,32-29+
InChIKeyGTOXDDIWWLGLLM-QJOFSHLNSA-N
MW673.70 g/mol
LogP9.98
Rot. Bonds4

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

4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 136738836) has the molecular formula C38H23F4N5OS and a molecular weight of 673.70 g/mol. Its IUPAC name is 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID136738836
Molecular FormulaC38H23F4N5OS
Molecular Weight673.70 g/mol
Exact Mass673.16
IUPAC Name4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESNc1ccccc1Sc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C38H23F4N5OS/c39-34-33(35(40)37(42)38(36(34)41)49-30-4-2-1-3-25(30)43)32-28-15-9-22(46-28)17-20-7-13-26(44-20)31(19-5-11-24(48)12-6-19)27-14-8-21(45-27)18-23-10-16-29(32)47-23/h1-18,44,47-48H,43H2/b20-17-,21-18-,22-17-,23-18-,31-26-,31-27-,32-28+,32-29+
InChIKeyGTOXDDIWWLGLLM-QJOFSHLNSA-N
XLogP9.98
TPSA103.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.70
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol (CID 136738836) is 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol is Nc1ccccc1Sc1c(F)c(F)c(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is GTOXDDIWWLGLLM-QJOFSHLNSA-N. The full InChI is InChI=1S/C38H23F4N5OS/c39-34-33(35(40)37(42)38(36(34)41)49-30-4-2-1-3-25(30)43)32-28-15-9-22(46-28)17-20-7-13-26(44-20)31(19-5-11-24(48)12-6-19)27-14-8-21(45-27)18-23-10-16-29(32)47-23/h1-18,44,47-48H,43H2/b20-17-,21-18-,22-17-,23-18-,31-26-,31-27-,32-28+,32-29+.
What are the key properties of 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol?
4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 673.70 g/mol, XLogP of 9.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[4-(2-aminophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 136738836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).