10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin

C41H26FN7 — CID 67884309

IUPAC10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin
SMILESFc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6c(-c7ccccn7)c(-c7ccccn7)c2n6-c2ccccn2)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C41H26FN7/c42-27-12-10-26(11-13-27)38-35-19-18-31(48-35)24-30-15-14-28(46-30)23-29-16-17-32(47-29)25-36-39(33-7-1-4-20-43-33)40(34-8-2-5-21-44-34)41(38)49(36)37-9-3-6-22-45-37/h1-25,46H/b28-23-,29-23-,30-24-,31-24-,32-25-,36-25-,38-35-,41-38-
InChIKeyKHIZKMBCWNQLPJ-UAJHVKNZSA-N
MW635.71 g/mol
LogP9.44
Rot. Bonds4

About 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin

10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin (PubChem CID 67884309) has the molecular formula C41H26FN7 and a molecular weight of 635.71 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin.

Molecular Properties

Compound Name10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin
PubChem CID67884309
Molecular FormulaC41H26FN7
Molecular Weight635.71 g/mol
Exact Mass635.22
IUPAC Name10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin
SMILESFc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6c(-c7ccccn7)c(-c7ccccn7)c2n6-c2ccccn2)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C41H26FN7/c42-27-12-10-26(11-13-27)38-35-19-18-31(48-35)24-30-15-14-28(46-30)23-29-16-17-32(47-29)25-36-39(33-7-1-4-20-43-33)40(34-8-2-5-21-44-34)41(38)49(36)37-9-3-6-22-45-37/h1-25,46H/b28-23-,29-23-,30-24-,31-24-,32-25-,36-25-,38-35-,41-38-
InChIKeyKHIZKMBCWNQLPJ-UAJHVKNZSA-N
XLogP9.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin?
The IUPAC name of 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin (CID 67884309) is 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin.
What is the SMILES notation for 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin?
The canonical SMILES for 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin is Fc1ccc(-c2c3nc(cc4ccc(cc5nc(cc6c(-c7ccccn7)c(-c7ccccn7)c2n6-c2ccccn2)C=C5)[nH]4)C=C3)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin?
The InChIKey is KHIZKMBCWNQLPJ-UAJHVKNZSA-N. The full InChI is InChI=1S/C41H26FN7/c42-27-12-10-26(11-13-27)38-35-19-18-31(48-35)24-30-15-14-28(46-30)23-29-16-17-32(47-29)25-36-39(33-7-1-4-20-43-33)40(34-8-2-5-21-44-34)41(38)49(36)37-9-3-6-22-45-37/h1-25,46H/b28-23-,29-23-,30-24-,31-24-,32-25-,36-25-,38-35-,41-38-.
What are the key properties of 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin?
10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin has a molecular weight of 635.71 g/mol, XLogP of 9.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-12,13,23-tripyridin-2-yl-21H-porphyrin is sourced from PubChem (CID 67884309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).