5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin

C42H20F10N6 — CID 91375721

IUPAC5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C42H20F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-5-1-19(55-23)27(17-9-13-53-14-10-17)20-2-6-25(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-8-4-22(58-26)28(18-11-15-54-16-12-18)21-3-7-24(29)57-21/h1-16,55-58H
InChIKeyQGKDPFOJDOPDLW-UHFFFAOYSA-N
MW798.64 g/mol
LogP6.48
Rot. Bonds4

About 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin

5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91375721) has the molecular formula C42H20F10N6 and a molecular weight of 798.64 g/mol. Its IUPAC name is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID91375721
Molecular FormulaC42H20F10N6
Molecular Weight798.64 g/mol
Exact Mass798.16
IUPAC Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin
SMILESFc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C42H20F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-5-1-19(55-23)27(17-9-13-53-14-10-17)20-2-6-25(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-8-4-22(58-26)28(18-11-15-54-16-12-18)21-3-7-24(29)57-21/h1-16,55-58H
InChIKeyQGKDPFOJDOPDLW-UHFFFAOYSA-N
XLogP6.48
TPSA88.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.64
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Related Compounds

4-(2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl)pyridine
CID 500899
5,10,15,20-Tetra(4-pyridyl)porphyrin
CID 135411729
Gevotroline
CID 60547
Gevotroline Hydrochloride
CID 60546
Carvotroline Hydrochloride
CID 72037
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-pyridin-3-yl-1H-indole
CID 10805130
4-[5-(1-Ethyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 15550445
4-[2-(4-fluorophenyl)-5-[1-[[(2S)-1-methylazetidin-2-yl]methyl]piperidin-4-yl]-1H-pyrrol-3-yl]pyridine
CID 44453447
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole
CID 21922663
Carvotroline
CID 72038
3-(4-fluorophenyl)-2-pyridin-4-yl-1H-indole
CID 10957154

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin (CID 91375721) is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin is Fc1c(F)c(F)c(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)c(F)c1F.
What is the InChIKey of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is QGKDPFOJDOPDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-5-1-19(55-23)27(17-9-13-53-14-10-17)20-2-6-25(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-8-4-22(58-26)28(18-11-15-54-16-12-18)21-3-7-24(29)57-21/h1-16,55-58H.
What are the key properties of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 798.64 g/mol, XLogP of 6.48, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91375721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).