5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin

C64H26F16N8S4 — CID 101451993

IUPAC5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESFc1c(F)c(-c2c3nc(c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5c(F)c(F)c(Sc6ccncc6)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c(F)c1Sc1ccncc1
InChIInChI=1S/C64H26F16N8S4/c65-45-41(46(66)54(74)61(53(45)73)89-25-9-17-81-18-10-25)37-29-1-2-30(85-29)38(42-47(67)55(75)62(56(76)48(42)68)90-26-11-19-82-20-12-26)32-5-6-34(87-32)40(44-51(71)59(79)64(60(80)52(44)72)92-28-15-23-84-24-16-28)36-8-7-35(88-36)39(33-4-3-31(37)86-33)43-49(69)57(77)63(58(78)50(43)70)91-27-13-21-83-22-14-27/h1-24,85,88H/b37-29+,37-31+,38-30+,38-32+,39-33+,39-35+,40-34+,40-36+
InChIKeyAIAAMEJEQAMNNC-DEDBXGSUSA-N
MW1339.20 g/mol
LogP19.73
Rot. Bonds12

About 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin (PubChem CID 101451993) has the molecular formula C64H26F16N8S4 and a molecular weight of 1339.20 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
PubChem CID101451993
Molecular FormulaC64H26F16N8S4
Molecular Weight1339.20 g/mol
Exact Mass1338.09
IUPAC Name5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESFc1c(F)c(-c2c3nc(c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5c(F)c(F)c(Sc6ccncc6)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c(F)c1Sc1ccncc1
InChIInChI=1S/C64H26F16N8S4/c65-45-41(46(66)54(74)61(53(45)73)89-25-9-17-81-18-10-25)37-29-1-2-30(85-29)38(42-47(67)55(75)62(56(76)48(42)68)90-26-11-19-82-20-12-26)32-5-6-34(87-32)40(44-51(71)59(79)64(60(80)52(44)72)92-28-15-23-84-24-16-28)36-8-7-35(88-36)39(33-4-3-31(37)86-33)43-49(69)57(77)63(58(78)50(43)70)91-27-13-21-83-22-14-27/h1-24,85,88H/b37-29+,37-31+,38-30+,38-32+,39-33+,39-35+,40-34+,40-36+
InChIKeyAIAAMEJEQAMNNC-DEDBXGSUSA-N
XLogP19.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.20
LogP ≤ 519.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 135442972
CID 135442972
CID 135411729
CID 135411729
CID 56649278
CID 56649278
CID 44281436
CID 44281436
CID 44281636
CID 44281636
CID 44281637
CID 44281637
CID 135482048
CID 135482048
CID 5147850
CID 5147850
CID 138115074
CID 138115074
CID 155898869
CID 155898869
CID 135804007
CID 135804007
CID 86073
CID 86073

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin (CID 101451993) is 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin is Fc1c(F)c(-c2c3nc(c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5c(F)c(F)c(Sc6ccncc6)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c(F)c1Sc1ccncc1.
What is the InChIKey of 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The InChIKey is AIAAMEJEQAMNNC-DEDBXGSUSA-N. The full InChI is InChI=1S/C64H26F16N8S4/c65-45-41(46(66)54(74)61(53(45)73)89-25-9-17-81-18-10-25)37-29-1-2-30(85-29)38(42-47(67)55(75)62(56(76)48(42)68)90-26-11-19-82-20-12-26)32-5-6-34(87-32)40(44-51(71)59(79)64(60(80)52(44)72)92-28-15-23-84-24-16-28)36-8-7-35(88-36)39(33-4-3-31(37)86-33)43-49(69)57(77)63(58(78)50(43)70)91-27-13-21-83-22-14-27/h1-24,85,88H/b37-29+,37-31+,38-30+,38-32+,39-33+,39-35+,40-34+,40-36+.
What are the key properties of 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1339.20 g/mol, XLogP of 19.73, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 101451993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).