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

C43H16F15N5 — CID 91228819

IUPAC5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-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(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C43H16F15N5/c44-29-26(30(45)36(51)41(56)35(29)50)23-16-3-1-14(60-16)22(13-9-11-59-12-10-13)15-2-4-17(61-15)24(27-31(46)37(52)42(57)38(53)32(27)47)19-6-8-21(63-19)25(20-7-5-18(23)62-20)28-33(48)39(54)43(58)40(55)34(28)49/h1-12,60-63H
InChIKeyDXBYVJRNAFMZHB-UHFFFAOYSA-N
MW887.61 g/mol
LogP7.78
Rot. Bonds4

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

5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin (PubChem CID 91228819) has the molecular formula C43H16F15N5 and a molecular weight of 887.61 g/mol. Its IUPAC name is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin
PubChem CID91228819
Molecular FormulaC43H16F15N5
Molecular Weight887.61 g/mol
Exact Mass887.12
IUPAC Name5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-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(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F
InChIInChI=1S/C43H16F15N5/c44-29-26(30(45)36(51)41(56)35(29)50)23-16-3-1-14(60-16)22(13-9-11-59-12-10-13)15-2-4-17(61-15)24(27-31(46)37(52)42(57)38(53)32(27)47)19-6-8-21(63-19)25(20-7-5-18(23)62-20)28-33(48)39(54)43(58)40(55)34(28)49/h1-12,60-63H
InChIKeyDXBYVJRNAFMZHB-UHFFFAOYSA-N
XLogP7.78
TPSA76.05 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.61
LogP ≤ 57.78
H-Bond Donors ≤ 54
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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Related Compounds

4-(2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl)pyridine
CID 500899
4-[5-(1-Ethyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 15550445
3,3'-(2-pyridinylmethylene)bis-1H-indole
CID 2907031
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole
CID 21922663
3-(4-fluorophenyl)-2-pyridin-4-yl-1H-indole
CID 10957154
4-[2-(4-Fluoro-phenyl)-4-methyl-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
CID 44399291
1-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-ylmethyl}-cyclopropylamine
CID 44399308
2-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-ethylamine
CID 44399613
3-{4-[5-(4-Fluoro-phenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-piperidin-1-yl}-propylamine
CID 44399722
(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)-N,N-dimethylmethanamine
CID 44411363
1-(5-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-2-yl)-N,N,2-trimethylpropan-1-amine
CID 44411479
4-(2-(4-fluorophenyl)-5-(1-methylpyrrolidin-2-yl)-1H-pyrrol-3-yl)pyridine
CID 44411480

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin (CID 91228819) is 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-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(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is DXBYVJRNAFMZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H16F15N5/c44-29-26(30(45)36(51)41(56)35(29)50)23-16-3-1-14(60-16)22(13-9-11-59-12-10-13)15-2-4-17(61-15)24(27-31(46)37(52)42(57)38(53)32(27)47)19-6-8-21(63-19)25(20-7-5-18(23)62-20)28-33(48)39(54)43(58)40(55)34(28)49/h1-12,60-63H.
What are the key properties of 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin?
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 887.61 g/mol, XLogP of 7.78, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91228819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).