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

C42H18F10N6 — CID 137203334

IUPAC5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C42H18F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-11-7-19(55-23)27(17-5-1-3-15-53-17)20-8-12-24(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-14-10-22(58-26)28(18-6-2-4-16-54-18)21-9-13-25(29)57-21/h1-16,55,58H/b27-19-,27-20-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+
InChIKeyAXQRNTJVFICAHP-CGKSMUEBSA-N
MW796.63 g/mol
LogP11.50
Rot. Bonds4

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

5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin (PubChem CID 137203334) has the molecular formula C42H18F10N6 and a molecular weight of 796.63 g/mol. Its IUPAC name is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin
PubChem CID137203334
Molecular FormulaC42H18F10N6
Molecular Weight796.63 g/mol
Exact Mass796.14
IUPAC Name5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C42H18F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-11-7-19(55-23)27(17-5-1-3-15-53-17)20-8-12-24(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-14-10-22(58-26)28(18-6-2-4-16-54-18)21-9-13-25(29)57-21/h1-16,55,58H/b27-19-,27-20-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+
InChIKeyAXQRNTJVFICAHP-CGKSMUEBSA-N
XLogP11.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.63
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin (CID 137203334) is 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin is Fc1c(F)c(F)c(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin?
The InChIKey is AXQRNTJVFICAHP-CGKSMUEBSA-N. The full InChI is InChI=1S/C42H18F10N6/c43-33-31(34(44)38(48)41(51)37(33)47)29-23-11-7-19(55-23)27(17-5-1-3-15-53-17)20-8-12-24(56-20)30(32-35(45)39(49)42(52)40(50)36(32)46)26-14-10-22(58-26)28(18-6-2-4-16-54-18)21-9-13-25(29)57-21/h1-16,55,58H/b27-19-,27-20-,28-21-,28-22-,29-23+,29-25+,30-24+,30-26+.
What are the key properties of 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin?
5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin has a molecular weight of 796.63 g/mol, XLogP of 11.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(2,3,4,5,6-pentafluorophenyl)-10,20-dipyridin-2-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137203334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).