2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium

C64H60F12N4+4 — CID 139142126

IUPAC2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
SMILESCCc1c2[nH]c(c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C64H60F12N4/c1-9-41-42(10-2)54-50(34-19-27-38(28-20-34)62(68,69)70)56-45(13-5)46(14-6)58(79-56)52(36-23-31-40(32-24-36)64(74,75)76)60-48(16-8)47(15-7)59(80-60)51(35-21-29-39(30-22-35)63(71,72)73)57-44(12-4)43(11-3)55(78-57)49(53(41)77-54)33-17-25-37(26-18-33)61(65,66)67/h17-32,77-80H,9-16H2,1-8H3/q+4
InChIKeyWIRWHTOPGWLLQI-UHFFFAOYSA-N
MW1113.19 g/mol
LogP17.96
Rot. Bonds12

About 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium

2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium (PubChem CID 139142126) has the molecular formula C64H60F12N4+4 and a molecular weight of 1113.19 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
PubChem CID139142126
Molecular FormulaC64H60F12N4+4
Molecular Weight1113.19 g/mol
Exact Mass1112.46
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium
SMILESCCc1c2[nH]c(c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+]2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C64H60F12N4/c1-9-41-42(10-2)54-50(34-19-27-38(28-20-34)62(68,69)70)56-45(13-5)46(14-6)58(79-56)52(36-23-31-40(32-24-36)64(74,75)76)60-48(16-8)47(15-7)59(80-60)51(35-21-29-39(30-22-35)63(71,72)73)57-44(12-4)43(11-3)55(78-57)49(53(41)77-54)33-17-25-37(26-18-33)61(65,66)67/h17-32,77-80H,9-16H2,1-8H3/q+4
InChIKeyWIRWHTOPGWLLQI-UHFFFAOYSA-N
XLogP17.96
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.19
LogP ≤ 517.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium with MolForge

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Related Compounds

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CID 105495770

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium (CID 139142126) is 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium is CCc1c2[nH]c(c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+](c1ccc(C(F)(F)F)cc1)c1[nH]c(c(CC)c1CC)[C+]2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?
The InChIKey is WIRWHTOPGWLLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F12N4/c1-9-41-42(10-2)54-50(34-19-27-38(28-20-34)62(68,69)70)56-45(13-5)46(14-6)58(79-56)52(36-23-31-40(32-24-36)64(74,75)76)60-48(16-8)47(15-7)59(80-60)51(35-21-29-39(30-22-35)63(71,72)73)57-44(12-4)43(11-3)55(78-57)49(53(41)77-54)33-17-25-37(26-18-33)61(65,66)67/h17-32,77-80H,9-16H2,1-8H3/q+4.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium?
2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium has a molecular weight of 1113.19 g/mol, XLogP of 17.96, 12 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium is sourced from PubChem (CID 139142126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).