5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium

C92H40F24N4+2 — CID 101432932

IUPAC5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium
SMILESFc1cc(C2=C3[NH2+]C(=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=C2\[NH+]=C(C(c4cc(F)c(F)c(F)c4)=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=c2\[nH]/c(c(-c4cc(F)c(F)c(F)c4)c2-c2cc(F)c(F)c(F)c2)=C(/c2ccccc2)C2=N/C(=C\3c3ccccc3)C(c3cc(F)c(F)c(F)c3)=C2c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/C92H38F24N4/c93-49-21-41(22-50(94)77(49)109)65-67(43-25-53(97)79(111)54(98)26-43)87-74(38-15-7-2-8-16-38)89-69(45-29-57(101)81(113)58(102)30-45)71(47-33-61(105)83(115)62(106)34-47)91(119-89)76(40-19-11-4-12-20-40)92-72(48-35-63(107)84(116)64(108)36-48)70(46-31-59(103)82(114)60(104)32-46)90(120-92)75(39-17-9-3-10-18-39)88-68(44-27-55(99)80(112)56(100)28-44)66(42-23-51(95)78(110)52(96)24-42)86(118-88)73(85(65)117-87)37-13-5-1-6-14-37/h1-36,117,120H/p+2/b85-73-,86-73-,87-74-,88-75-,89-74-,90-75-,91-76-,92-76-
InChIKeyDKJFVSRIIKBKIU-AMOSGQDOSA-P
MW1657.31 g/mol
LogP20.53
Rot. Bonds12

About 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium

5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium (PubChem CID 101432932) has the molecular formula C92H40F24N4+2 and a molecular weight of 1657.31 g/mol. Its IUPAC name is 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium.

Molecular Properties

Compound Name5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium
PubChem CID101432932
Molecular FormulaC92H40F24N4+2
Molecular Weight1657.31 g/mol
Exact Mass1656.29
IUPAC Name5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium
SMILESFc1cc(C2=C3[NH2+]C(=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=C2\[NH+]=C(C(c4cc(F)c(F)c(F)c4)=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=c2\[nH]/c(c(-c4cc(F)c(F)c(F)c4)c2-c2cc(F)c(F)c(F)c2)=C(/c2ccccc2)C2=N/C(=C\3c3ccccc3)C(c3cc(F)c(F)c(F)c3)=C2c2cc(F)c(F)c(F)c2)cc(F)c1F
InChIInChI=1S/C92H38F24N4/c93-49-21-41(22-50(94)77(49)109)65-67(43-25-53(97)79(111)54(98)26-43)87-74(38-15-7-2-8-16-38)89-69(45-29-57(101)81(113)58(102)30-45)71(47-33-61(105)83(115)62(106)34-47)91(119-89)76(40-19-11-4-12-20-40)92-72(48-35-63(107)84(116)64(108)36-48)70(46-31-59(103)82(114)60(104)32-46)90(120-92)75(39-17-9-3-10-18-39)88-68(44-27-55(99)80(112)56(100)28-44)66(42-23-51(95)78(110)52(96)24-42)86(118-88)73(85(65)117-87)37-13-5-1-6-14-37/h1-36,117,120H/p+2/b85-73-,86-73-,87-74-,88-75-,89-74-,90-75-,91-76-,92-76-
InChIKeyDKJFVSRIIKBKIU-AMOSGQDOSA-P
XLogP20.53
TPSA58.73 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001657.31
LogP ≤ 520.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium?
The IUPAC name of 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium (CID 101432932) is 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium.
What is the SMILES notation for 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium?
The canonical SMILES for 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium is Fc1cc(C2=C3[NH2+]C(=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=C2\[NH+]=C(C(c4cc(F)c(F)c(F)c4)=C2c2cc(F)c(F)c(F)c2)/C(c2ccccc2)=c2\[nH]/c(c(-c4cc(F)c(F)c(F)c4)c2-c2cc(F)c(F)c(F)c2)=C(/c2ccccc2)C2=N/C(=C\3c3ccccc3)C(c3cc(F)c(F)c(F)c3)=C2c2cc(F)c(F)c(F)c2)cc(F)c1F.
What is the InChIKey of 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium?
The InChIKey is DKJFVSRIIKBKIU-AMOSGQDOSA-P. The full InChI is InChI=1S/C92H38F24N4/c93-49-21-41(22-50(94)77(49)109)65-67(43-25-53(97)79(111)54(98)26-43)87-74(38-15-7-2-8-16-38)89-69(45-29-57(101)81(113)58(102)30-45)71(47-33-61(105)83(115)62(106)34-47)91(119-89)76(40-19-11-4-12-20-40)92-72(48-35-63(107)84(116)64(108)36-48)70(46-31-59(103)82(114)60(104)32-46)90(120-92)75(39-17-9-3-10-18-39)88-68(44-27-55(99)80(112)56(100)28-44)66(42-23-51(95)78(110)52(96)24-42)86(118-88)73(85(65)117-87)37-13-5-1-6-14-37/h1-36,117,120H/p+2/b85-73-,86-73-,87-74-,88-75-,89-74-,90-75-,91-76-,92-76-.
What are the key properties of 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium?
5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium has a molecular weight of 1657.31 g/mol, XLogP of 20.53, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetraphenyl-2,3,7,8,12,13,17,18-octakis(3,4,5-trifluorophenyl)-21,23-dihydroporphyrin-21,22-diium is sourced from PubChem (CID 101432932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).