5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

C44H19Cl6F5N4 — CID 135480344

IUPAC5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(Cl)cccc4Cl)c4ccc([nH]4)c(-c4c(Cl)cccc4Cl)c4nc(c(-c5c(Cl)cccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C44H19Cl6F5N4/c45-18-4-1-5-19(46)32(18)35-24-10-12-26(56-24)36(33-20(47)6-2-7-21(33)48)28-14-16-30(58-28)38(39-40(51)42(53)44(55)43(54)41(39)52)31-17-15-29(59-31)37(27-13-11-25(35)57-27)34-22(49)8-3-9-23(34)50/h1-17,56,59H/b35-24+,35-25+,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyFFTGUNPMNCCSAS-DORMHRIJSA-N
MW911.37 g/mol
LogP15.94
Rot. Bonds4

About 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (PubChem CID 135480344) has the molecular formula C44H19Cl6F5N4 and a molecular weight of 911.37 g/mol. Its IUPAC name is 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
PubChem CID135480344
Molecular FormulaC44H19Cl6F5N4
Molecular Weight911.37 g/mol
Exact Mass907.97
IUPAC Name5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
SMILESFc1c(F)c(F)c(-c2c3nc(c(-c4c(Cl)cccc4Cl)c4ccc([nH]4)c(-c4c(Cl)cccc4Cl)c4nc(c(-c5c(Cl)cccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C44H19Cl6F5N4/c45-18-4-1-5-19(46)32(18)35-24-10-12-26(56-24)36(33-20(47)6-2-7-21(33)48)28-14-16-30(58-28)38(39-40(51)42(53)44(55)43(54)41(39)52)31-17-15-29(59-31)37(27-13-11-25(35)57-27)34-22(49)8-3-9-23(34)50/h1-17,56,59H/b35-24+,35-25+,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyFFTGUNPMNCCSAS-DORMHRIJSA-N
XLogP15.94
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.37
LogP ≤ 515.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin (CID 135480344) is 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(Cl)cccc4Cl)c4ccc([nH]4)c(-c4c(Cl)cccc4Cl)c4nc(c(-c5c(Cl)cccc5Cl)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
The InChIKey is FFTGUNPMNCCSAS-DORMHRIJSA-N. The full InChI is InChI=1S/C44H19Cl6F5N4/c45-18-4-1-5-19(46)32(18)35-24-10-12-26(56-24)36(33-20(47)6-2-7-21(33)48)28-14-16-30(58-28)38(39-40(51)42(53)44(55)43(54)41(39)52)31-17-15-29(59-31)37(27-13-11-25(35)57-27)34-22(49)8-3-9-23(34)50/h1-17,56,59H/b35-24+,35-25+,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+.
What are the key properties of 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin?
5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin has a molecular weight of 911.37 g/mol, XLogP of 15.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,6-dichlorophenyl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135480344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).