2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole

C58H33F10N9O2 — CID 157474186

IUPAC2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.O=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1ccncc1.c1cc[nH]c1
InChIInChI=1S/C41H22F5N7.C7HF5O.C6H5NO.C4H5N/c42-37-36(38(43)40(45)41(46)39(37)44)35-30-7-5-28(52-30)33(22-11-17-48-18-12-22)26-3-1-24(50-26)32(21-9-15-47-16-10-21)25-2-4-27(51-25)34(23-13-19-49-20-14-23)29-6-8-31(35)53-29;8-3-2(1-13)4(9)6(11)7(12)5(3)10;8-5-6-1-3-7-4-2-6;1-2-4-5-3-1/h1-20,50,53H;1H;1-5H;1-5H/b32-24-,32-25-,33-26-,33-28-,34-27-,34-29-,35-30+,35-31+;;;
InChIKeyBVJVDNQMVGPEQW-RQSVUXCISA-N
MW1077.94 g/mol
LogP14.31
Rot. Bonds6

About 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole

2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole (PubChem CID 157474186) has the molecular formula C58H33F10N9O2 and a molecular weight of 1077.94 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole
PubChem CID157474186
Molecular FormulaC58H33F10N9O2
Molecular Weight1077.94 g/mol
Exact Mass1077.26
IUPAC Name2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.O=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1ccncc1.c1cc[nH]c1
InChIInChI=1S/C41H22F5N7.C7HF5O.C6H5NO.C4H5N/c42-37-36(38(43)40(45)41(46)39(37)44)35-30-7-5-28(52-30)33(22-11-17-48-18-12-22)26-3-1-24(50-26)32(21-9-15-47-16-10-21)25-2-4-27(51-25)34(23-13-19-49-20-14-23)29-6-8-31(35)53-29;8-3-2(1-13)4(9)6(11)7(12)5(3)10;8-5-6-1-3-7-4-2-6;1-2-4-5-3-1/h1-20,50,53H;1H;1-5H;1-5H/b32-24-,32-25-,33-26-,33-28-,34-27-,34-29-,35-30+,35-31+;;;
InChIKeyBVJVDNQMVGPEQW-RQSVUXCISA-N
XLogP14.31
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.94
LogP ≤ 514.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole?
The IUPAC name of 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole (CID 157474186) is 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole is Fc1c(F)c(F)c(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.O=Cc1c(F)c(F)c(F)c(F)c1F.O=Cc1ccncc1.c1cc[nH]c1.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole?
The InChIKey is BVJVDNQMVGPEQW-RQSVUXCISA-N. The full InChI is InChI=1S/C41H22F5N7.C7HF5O.C6H5NO.C4H5N/c42-37-36(38(43)40(45)41(46)39(37)44)35-30-7-5-28(52-30)33(22-11-17-48-18-12-22)26-3-1-24(50-26)32(21-9-15-47-16-10-21)25-2-4-27(51-25)34(23-13-19-49-20-14-23)29-6-8-31(35)53-29;8-3-2(1-13)4(9)6(11)7(12)5(3)10;8-5-6-1-3-7-4-2-6;1-2-4-5-3-1/h1-20,50,53H;1H;1-5H;1-5H/b32-24-,32-25-,33-26-,33-28-,34-27-,34-29-,35-30+,35-31+;;;.
What are the key properties of 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole?
2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole has a molecular weight of 1077.94 g/mol, XLogP of 14.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzaldehyde;5-(2,3,4,5,6-pentafluorophenyl)-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;pyridine-4-carbaldehyde;1H-pyrrole is sourced from PubChem (CID 157474186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).