[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate

C48H26F10N4O4 — CID 166956126

IUPAC[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4cccc(OC(C)=O)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C48H26F10N4O4/c1-19(63)65-23-7-3-5-21(17-23)33-25-9-13-29(59-25)35(37-39(49)43(53)47(57)44(54)40(37)50)31-15-11-27(61-31)34(22-6-4-8-24(18-22)66-20(2)64)28-12-16-32(62-28)36(30-14-10-26(33)60-30)38-41(51)45(55)48(58)46(56)42(38)52/h3-11,13-15,17-18,60-61H,12,16H2,1-2H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+
InChIKeyCLFYVVSUSAMURZ-YVBDPAHPSA-N
MW912.74 g/mol
LogP12.18
Rot. Bonds6

About [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate

[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate (PubChem CID 166956126) has the molecular formula C48H26F10N4O4 and a molecular weight of 912.74 g/mol. Its IUPAC name is [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate
PubChem CID166956126
Molecular FormulaC48H26F10N4O4
Molecular Weight912.74 g/mol
Exact Mass912.18
IUPAC Name[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4cccc(OC(C)=O)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C48H26F10N4O4/c1-19(63)65-23-7-3-5-21(17-23)33-25-9-13-29(59-25)35(37-39(49)43(53)47(57)44(54)40(37)50)31-15-11-27(61-31)34(22-6-4-8-24(18-22)66-20(2)64)28-12-16-32(62-28)36(30-14-10-26(33)60-30)38-41(51)45(55)48(58)46(56)42(38)52/h3-11,13-15,17-18,60-61H,12,16H2,1-2H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+
InChIKeyCLFYVVSUSAMURZ-YVBDPAHPSA-N
XLogP12.18
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.74
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate?
The IUPAC name of [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate (CID 166956126) is [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate.
What is the SMILES notation for [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate?
The canonical SMILES for [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4cccc(OC(C)=O)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)CC4)C=C3)c1.
What is the InChIKey of [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate?
The InChIKey is CLFYVVSUSAMURZ-YVBDPAHPSA-N. The full InChI is InChI=1S/C48H26F10N4O4/c1-19(63)65-23-7-3-5-21(17-23)33-25-9-13-29(59-25)35(37-39(49)43(53)47(57)44(54)40(37)50)31-15-11-27(61-31)34(22-6-4-8-24(18-22)66-20(2)64)28-12-16-32(62-28)36(30-14-10-26(33)60-30)38-41(51)45(55)48(58)46(56)42(38)52/h3-11,13-15,17-18,60-61H,12,16H2,1-2H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+.
What are the key properties of [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate?
[3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate has a molecular weight of 912.74 g/mol, XLogP of 12.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[15-(3-acetyloxyphenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl] acetate is sourced from PubChem (CID 166956126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).