5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin

C60H54Cl8N4 — CID 136792019

IUPAC5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1c(-c1c(Cl)cccc1Cl)c1[nH]c(c(CC)c1CC)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3[nH]c(c(CC)c3CC)c2-c2c(Cl)cccc2Cl)C(CC)=C1CC
InChIInChI=1S/C60H54Cl8N4/c1-9-29-30(10-2)54-50(46-39(63)23-18-24-40(46)64)56-33(13-5)34(14-6)58(71-56)52(48-43(67)27-20-28-44(48)68)60-36(16-8)35(15-7)59(72-60)51(47-41(65)25-19-26-42(47)66)57-32(12-4)31(11-3)55(70-57)49(53(29)69-54)45-37(61)21-17-22-38(45)62/h17-28,69,72H,9-16H2,1-8H3/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-
InChIKeyFYPYPRUOLURIPI-CEFGTSHDSA-N
MW1114.74 g/mol
LogP21.92
Rot. Bonds12

About 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin (PubChem CID 136792019) has the molecular formula C60H54Cl8N4 and a molecular weight of 1114.74 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin
PubChem CID136792019
Molecular FormulaC60H54Cl8N4
Molecular Weight1114.74 g/mol
Exact Mass1110.19
IUPAC Name5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1c(-c1c(Cl)cccc1Cl)c1[nH]c(c(CC)c1CC)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3[nH]c(c(CC)c3CC)c2-c2c(Cl)cccc2Cl)C(CC)=C1CC
InChIInChI=1S/C60H54Cl8N4/c1-9-29-30(10-2)54-50(46-39(63)23-18-24-40(46)64)56-33(13-5)34(14-6)58(71-56)52(48-43(67)27-20-28-44(48)68)60-36(16-8)35(15-7)59(72-60)51(47-41(65)25-19-26-42(47)66)57-32(12-4)31(11-3)55(70-57)49(53(29)69-54)45-37(61)21-17-22-38(45)62/h17-28,69,72H,9-16H2,1-8H3/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-
InChIKeyFYPYPRUOLURIPI-CEFGTSHDSA-N
XLogP21.92
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.74
LogP ≤ 521.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin (CID 136792019) is 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin is CCC1=C(CC)c2nc1c(-c1c(Cl)cccc1Cl)c1[nH]c(c(CC)c1CC)c(-c1c(Cl)cccc1Cl)c1nc(c(-c3c(Cl)cccc3Cl)c3[nH]c(c(CC)c3CC)c2-c2c(Cl)cccc2Cl)C(CC)=C1CC.
What is the InChIKey of 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin?
The InChIKey is FYPYPRUOLURIPI-CEFGTSHDSA-N. The full InChI is InChI=1S/C60H54Cl8N4/c1-9-29-30(10-2)54-50(46-39(63)23-18-24-40(46)64)56-33(13-5)34(14-6)58(71-56)52(48-43(67)27-20-28-44(48)68)60-36(16-8)35(15-7)59(72-60)51(47-41(65)25-19-26-42(47)66)57-32(12-4)31(11-3)55(70-57)49(53(29)69-54)45-37(61)21-17-22-38(45)62/h17-28,69,72H,9-16H2,1-8H3/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-.
What are the key properties of 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin has a molecular weight of 1114.74 g/mol, XLogP of 21.92, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,6-dichlorophenyl)-2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136792019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).