2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide

C27H16F5N5O — CID 91574748

IUPAC2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
SMILESO=C(NC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H16F5N5O/c28-21-20(22(29)24(31)25(32)23(21)30)27(38)37-26-18-7-5-16(35-18)10-14-3-1-12(33-14)9-13-2-4-15(34-13)11-17-6-8-19(26)36-17/h1-11,33-36H,(H,37,38)
InChIKeyJSINYBYDKPSGSV-UHFFFAOYSA-N
MW521.45 g/mol
LogP2.08
Rot. Bonds2

About 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide

2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide (PubChem CID 91574748) has the molecular formula C27H16F5N5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
PubChem CID91574748
Molecular FormulaC27H16F5N5O
Molecular Weight521.45 g/mol
Exact Mass521.13
IUPAC Name2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
SMILESO=C(NC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H16F5N5O/c28-21-20(22(29)24(31)25(32)23(21)30)27(38)37-26-18-7-5-16(35-18)10-14-3-1-12(33-14)9-13-2-4-15(34-13)11-17-6-8-19(26)36-17/h1-11,33-36H,(H,37,38)
InChIKeyJSINYBYDKPSGSV-UHFFFAOYSA-N
XLogP2.08
TPSA92.26 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide (CID 91574748) is 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide is O=C(NC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide?
The InChIKey is JSINYBYDKPSGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F5N5O/c28-21-20(22(29)24(31)25(32)23(21)30)27(38)37-26-18-7-5-16(35-18)10-14-3-1-12(33-14)9-13-2-4-15(34-13)11-17-6-8-19(26)36-17/h1-11,33-36H,(H,37,38).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide?
2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide has a molecular weight of 521.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide is sourced from PubChem (CID 91574748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).