13-(2,6-difluorophenyl)-21,22-dihydroporphyrin

C26H16F2N4 — CID 158548276

IUPAC13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(F)c1C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C26H16F2N4/c27-23-2-1-3-24(28)26(23)22-13-21-12-19-7-6-17(30-19)10-15-4-5-16(29-15)11-18-8-9-20(31-18)14-25(22)32-21/h1-14,29-30H/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,25-14-
InChIKeyHVJQIWIWONBJRL-CWVMIRRISA-N
MW422.44 g/mol
LogP6.35
Rot. Bonds1

About 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin

13-(2,6-difluorophenyl)-21,22-dihydroporphyrin (PubChem CID 158548276) has the molecular formula C26H16F2N4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
PubChem CID158548276
Molecular FormulaC26H16F2N4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
SMILESFc1cccc(F)c1C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C26H16F2N4/c27-23-2-1-3-24(28)26(23)22-13-21-12-19-7-6-17(30-19)10-15-4-5-16(29-15)11-18-8-9-20(31-18)14-25(22)32-21/h1-14,29-30H/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,25-14-
InChIKeyHVJQIWIWONBJRL-CWVMIRRISA-N
XLogP6.35
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

manganese;13-phenyl-21,22-dihydroporphyrin
CID 161047080
13-(2,6-dichlorophenyl)-21,22-dihydroporphyrin;5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin
CID 158167207
iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 162251253
13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
CID 163446405
7-(4-chlorophenyl)-21,23-dihydroporphyrin;vanadium
CID 175047395
4-(22,24-dihydroporphyrin-2-yl)aniline;manganese
CID 175481271
CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 174990477
methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
CID 172818761
25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21,23-tridecaene
CID 58823276

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The IUPAC name of 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin (CID 158548276) is 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin is Fc1cccc(F)c1C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.
What is the InChIKey of 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin?
The InChIKey is HVJQIWIWONBJRL-CWVMIRRISA-N. The full InChI is InChI=1S/C26H16F2N4/c27-23-2-1-3-24(28)26(23)22-13-21-12-19-7-6-17(30-19)10-15-4-5-16(29-15)11-18-8-9-20(31-18)14-25(22)32-21/h1-14,29-30H/b15-10-,16-11-,17-10-,18-11-,19-12-,20-14-,21-12-,25-14-.
What are the key properties of 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin?
13-(2,6-difluorophenyl)-21,22-dihydroporphyrin has a molecular weight of 422.44 g/mol, XLogP of 6.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-difluorophenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 158548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).