15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin

C25H11F5N4 — CID 87502791

IUPAC15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F
InChIInChI=1S/C25H11F5N4/c26-21-20(22(27)24(29)25(30)23(21)28)19-17-6-4-14(33-17)10-12-2-1-11(31-12)9-13-3-5-15(32-13)16-7-8-18(19)34-16/h1-10,31H/b11-9-,12-10-,13-9-,14-10-,16-15-,19-17+,19-18+
InChIKeyQIPVNHQCPFEOQW-YSQSZJRXSA-N
MW462.38 g/mol
LogP3.94
Rot. Bonds1

About 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin

15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin (PubChem CID 87502791) has the molecular formula C25H11F5N4 and a molecular weight of 462.38 g/mol. Its IUPAC name is 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin.

Molecular Properties

Compound Name15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin
PubChem CID87502791
Molecular FormulaC25H11F5N4
Molecular Weight462.38 g/mol
Exact Mass462.09
IUPAC Name15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin
SMILESFc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F
InChIInChI=1S/C25H11F5N4/c26-21-20(22(27)24(29)25(30)23(21)28)19-17-6-4-14(33-17)10-12-2-1-11(31-12)9-13-3-5-15(32-13)16-7-8-18(19)34-16/h1-10,31H/b11-9-,12-10-,13-9-,14-10-,16-15-,19-17+,19-18+
InChIKeyQIPVNHQCPFEOQW-YSQSZJRXSA-N
XLogP3.94
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The IUPAC name of 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin (CID 87502791) is 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin.
What is the SMILES notation for 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The canonical SMILES for 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C4/C=CC2=N4)C=C3)c(F)c1F.
What is the InChIKey of 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
The InChIKey is QIPVNHQCPFEOQW-YSQSZJRXSA-N. The full InChI is InChI=1S/C25H11F5N4/c26-21-20(22(27)24(29)25(30)23(21)28)19-17-6-4-14(33-17)10-12-2-1-11(31-12)9-13-3-5-15(32-13)16-7-8-18(19)34-16/h1-10,31H/b11-9-,12-10-,13-9-,14-10-,16-15-,19-17+,19-18+.
What are the key properties of 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin?
15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin has a molecular weight of 462.38 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,3,4,5,6-pentafluorophenyl)-22H-corrin is sourced from PubChem (CID 87502791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).