dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide

C98H74F12I2N8Zn2 — CID 59227207

IUPACdizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide
SMILESCC1=C(C)c2nc1c(-c1ccc3c(c1)C(C)(C)c1cc(-c4c5nc(c(-c6ccccc6C(F)(F)F)c6[n-]c(c(C)c6C)c(I)c6nc(c(-c7ccccc7C(F)(F)F)c7[n-]c4c(C)c7C)C(C)=C6C)C(C)=C5C)ccc1-3)c1cc(C)c([n-]1)c(-c1ccccc1C(F)(F)F)c1nc(c(I)c3[n-]c(c(C)c3C)c2-c2ccccc2C(F)(F)F)C(C)=C1C.[Zn+2].[Zn+2]
InChIInChI=1S/C98H74F12I2N8.2Zn/c1-41-38-70-71(80-42(2)45(5)84(114-80)74(61-27-19-23-31-65(61)96(102,103)104)87-49(9)53(13)91(118-87)77(111)90-52(12)48(8)83(117-90)73(79(41)113-70)60-26-18-22-30-64(60)95(99,100)101)56-34-36-58-59-37-35-57(40-69(59)94(16,17)68(58)39-56)72-81-43(3)46(6)85(115-81)75(62-28-20-24-32-66(62)97(105,106)107)88-50(10)54(14)92(119-88)78(112)93-55(15)51(11)89(120-93)76(86-47(7)44(4)82(72)116-86)63-29-21-25-33-67(63)98(108,109)110;;/h18-40H,1-17H3;;/q-4;2*+2/b71-70-,79-73-,80-71-,81-72-,82-72-,83-73-,84-74-,85-75-,86-76-,87-74-,88-75-,89-76-,90-77+,91-77+,92-78+,93-78+;;
InChIKeyQTMDTFSVXNOULR-QTVPFLTMSA-N
MW1976.29 g/mol
LogP29.01
Rot. Bonds6

About dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide

dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide (PubChem CID 59227207) has the molecular formula C98H74F12I2N8Zn2 and a molecular weight of 1976.29 g/mol. Its IUPAC name is dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide.

Molecular Properties

Compound Namedizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide
PubChem CID59227207
Molecular FormulaC98H74F12I2N8Zn2
Molecular Weight1976.29 g/mol
Exact Mass1972.25
IUPAC Namedizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide
SMILESCC1=C(C)c2nc1c(-c1ccc3c(c1)C(C)(C)c1cc(-c4c5nc(c(-c6ccccc6C(F)(F)F)c6[n-]c(c(C)c6C)c(I)c6nc(c(-c7ccccc7C(F)(F)F)c7[n-]c4c(C)c7C)C(C)=C6C)C(C)=C5C)ccc1-3)c1cc(C)c([n-]1)c(-c1ccccc1C(F)(F)F)c1nc(c(I)c3[n-]c(c(C)c3C)c2-c2ccccc2C(F)(F)F)C(C)=C1C.[Zn+2].[Zn+2]
InChIInChI=1S/C98H74F12I2N8.2Zn/c1-41-38-70-71(80-42(2)45(5)84(114-80)74(61-27-19-23-31-65(61)96(102,103)104)87-49(9)53(13)91(118-87)77(111)90-52(12)48(8)83(117-90)73(79(41)113-70)60-26-18-22-30-64(60)95(99,100)101)56-34-36-58-59-37-35-57(40-69(59)94(16,17)68(58)39-56)72-81-43(3)46(6)85(115-81)75(62-28-20-24-32-66(62)97(105,106)107)88-50(10)54(14)92(119-88)78(112)93-55(15)51(11)89(120-93)76(86-47(7)44(4)82(72)116-86)63-29-21-25-33-67(63)98(108,109)110;;/h18-40H,1-17H3;;/q-4;2*+2/b71-70-,79-73-,80-71-,81-72-,82-72-,83-73-,84-74-,85-75-,86-76-,87-74-,88-75-,89-76-,90-77+,91-77+,92-78+,93-78+;;
InChIKeyQTMDTFSVXNOULR-QTVPFLTMSA-N
XLogP29.01
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001976.29
LogP ≤ 529.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide?
The IUPAC name of dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide (CID 59227207) is dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide.
What is the SMILES notation for dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide?
The canonical SMILES for dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide is CC1=C(C)c2nc1c(-c1ccc3c(c1)C(C)(C)c1cc(-c4c5nc(c(-c6ccccc6C(F)(F)F)c6[n-]c(c(C)c6C)c(I)c6nc(c(-c7ccccc7C(F)(F)F)c7[n-]c4c(C)c7C)C(C)=C6C)C(C)=C5C)ccc1-3)c1cc(C)c([n-]1)c(-c1ccccc1C(F)(F)F)c1nc(c(I)c3[n-]c(c(C)c3C)c2-c2ccccc2C(F)(F)F)C(C)=C1C.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide?
The InChIKey is QTMDTFSVXNOULR-QTVPFLTMSA-N. The full InChI is InChI=1S/C98H74F12I2N8.2Zn/c1-41-38-70-71(80-42(2)45(5)84(114-80)74(61-27-19-23-31-65(61)96(102,103)104)87-49(9)53(13)91(118-87)77(111)90-52(12)48(8)83(117-90)73(79(41)113-70)60-26-18-22-30-64(60)95(99,100)101)56-34-36-58-59-37-35-57(40-69(59)94(16,17)68(58)39-56)72-81-43(3)46(6)85(115-81)75(62-28-20-24-32-66(62)97(105,106)107)88-50(10)54(14)92(119-88)78(112)93-55(15)51(11)89(120-93)76(86-47(7)44(4)82(72)116-86)63-29-21-25-33-67(63)98(108,109)110;;/h18-40H,1-17H3;;/q-4;2*+2/b71-70-,79-73-,80-71-,81-72-,82-72-,83-73-,84-74-,85-75-,86-76-,87-74-,88-75-,89-76-,90-77+,91-77+,92-78+,93-78+;;.
What are the key properties of dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide?
dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide has a molecular weight of 1976.29 g/mol, XLogP of 29.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;5-iodo-15-[7-[15-iodo-2,3,8,12,13,17,18-heptamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-9,9-dimethylfluoren-2-yl]-2,3,7,8,12,13,17,18-octamethyl-10,20-bis[2-(trifluoromethyl)phenyl]porphyrin-22,24-diide is sourced from PubChem (CID 59227207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).