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

C52H35F4N5O3S — CID 136731162

IUPAC5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H35F4N5O3S/c1-62-31-10-4-28(5-11-31)43-35-16-18-37(58-35)44(29-6-12-32(63-2)13-7-29)39-20-22-41(60-39)46(47-48(53)50(55)52(51(56)49(47)54)65-34-24-26-57-27-25-34)42-23-21-40(61-42)45(38-19-17-36(43)59-38)30-8-14-33(64-3)15-9-30/h4-27,58,61H,1-3H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41+,46-42+
InChIKeyMUHZEOMVJUDBCB-ACJILOLLSA-N
MW885.94 g/mol
LogP13.45
Rot. Bonds9

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

5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin (PubChem CID 136731162) has the molecular formula C52H35F4N5O3S and a molecular weight of 885.94 g/mol. Its IUPAC name is 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
PubChem CID136731162
Molecular FormulaC52H35F4N5O3S
Molecular Weight885.94 g/mol
Exact Mass885.24
IUPAC Name5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H35F4N5O3S/c1-62-31-10-4-28(5-11-31)43-35-16-18-37(58-35)44(29-6-12-32(63-2)13-7-29)39-20-22-41(60-39)46(47-48(53)50(55)52(51(56)49(47)54)65-34-24-26-57-27-25-34)42-23-21-40(61-42)45(38-19-17-36(43)59-38)30-8-14-33(64-3)15-9-30/h4-27,58,61H,1-3H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41+,46-42+
InChIKeyMUHZEOMVJUDBCB-ACJILOLLSA-N
XLogP13.45
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.94
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin (CID 136731162) is 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(Sc5ccncc5)c(F)c4F)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
The InChIKey is MUHZEOMVJUDBCB-ACJILOLLSA-N. The full InChI is InChI=1S/C52H35F4N5O3S/c1-62-31-10-4-28(5-11-31)43-35-16-18-37(58-35)44(29-6-12-32(63-2)13-7-29)39-20-22-41(60-39)46(47-48(53)50(55)52(51(56)49(47)54)65-34-24-26-57-27-25-34)42-23-21-40(61-42)45(38-19-17-36(43)59-38)30-8-14-33(64-3)15-9-30/h4-27,58,61H,1-3H3/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41+,46-42+.
What are the key properties of 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin?
5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin has a molecular weight of 885.94 g/mol, XLogP of 13.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-methoxyphenyl)-20-(2,3,5,6-tetrafluoro-4-pyridin-4-ylsulfanylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136731162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).