5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin

C84H46F64N4O8 — CID 136846800

IUPAC5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4ccc([nH]4)c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4nc(c(-c5cccc(OC)c5OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c5ccc2[nH]5)C=C4)C=C3)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C84H46F64N4O8/c1-153-41-13-5-9-29(49(41)157-25-57(93,94)65(109,110)73(125,126)81(141,142)77(133,134)69(117,118)61(101,102)53(85)86)45-33-17-19-35(149-33)46(30-10-6-14-42(154-2)50(30)158-26-58(95,96)66(111,112)74(127,128)82(143,144)78(135,136)70(119,120)62(103,104)54(87)88)37-21-23-39(151-37)48(32-12-8-16-44(156-4)52(32)160-28-60(99,100)68(115,116)76(131,132)84(147,148)80(139,140)72(123,124)64(107,108)56(91)92)40-24-22-38(152-40)47(36-20-18-34(45)150-36)31-11-7-15-43(155-3)51(31)159-27-59(97,98)67(113,114)75(129,130)83(145,146)79(137,138)71(121,122)63(105,106)55(89)90/h5-24,53-56,149,152H,25-28H2,1-4H3/b45-33-,45-34-,46-35-,46-37-,47-36-,47-38-,48-39-,48-40-
InChIKeyWYVKLSVMZWOFGR-XBWJNDOWSA-N
MW2455.18 g/mol
LogP31.72
Rot. Bonds48

About 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin (PubChem CID 136846800) has the molecular formula C84H46F64N4O8 and a molecular weight of 2455.18 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin
PubChem CID136846800
Molecular FormulaC84H46F64N4O8
Molecular Weight2455.18 g/mol
Exact Mass2454.23
IUPAC Name5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4ccc([nH]4)c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4nc(c(-c5cccc(OC)c5OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c5ccc2[nH]5)C=C4)C=C3)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C84H46F64N4O8/c1-153-41-13-5-9-29(49(41)157-25-57(93,94)65(109,110)73(125,126)81(141,142)77(133,134)69(117,118)61(101,102)53(85)86)45-33-17-19-35(149-33)46(30-10-6-14-42(154-2)50(30)158-26-58(95,96)66(111,112)74(127,128)82(143,144)78(135,136)70(119,120)62(103,104)54(87)88)37-21-23-39(151-37)48(32-12-8-16-44(156-4)52(32)160-28-60(99,100)68(115,116)76(131,132)84(147,148)80(139,140)72(123,124)64(107,108)56(91)92)40-24-22-38(152-40)47(36-20-18-34(45)150-36)31-11-7-15-43(155-3)51(31)159-27-59(97,98)67(113,114)75(129,130)83(145,146)79(137,138)71(121,122)63(105,106)55(89)90/h5-24,53-56,149,152H,25-28H2,1-4H3/b45-33-,45-34-,46-35-,46-37-,47-36-,47-38-,48-39-,48-40-
InChIKeyWYVKLSVMZWOFGR-XBWJNDOWSA-N
XLogP31.72
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002455.18
LogP ≤ 531.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin (CID 136846800) is 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4ccc([nH]4)c(-c4cccc(OC)c4OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c4nc(c(-c5cccc(OC)c5OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c5ccc2[nH]5)C=C4)C=C3)c1OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin?
The InChIKey is WYVKLSVMZWOFGR-XBWJNDOWSA-N. The full InChI is InChI=1S/C84H46F64N4O8/c1-153-41-13-5-9-29(49(41)157-25-57(93,94)65(109,110)73(125,126)81(141,142)77(133,134)69(117,118)61(101,102)53(85)86)45-33-17-19-35(149-33)46(30-10-6-14-42(154-2)50(30)158-26-58(95,96)66(111,112)74(127,128)82(143,144)78(135,136)70(119,120)62(103,104)54(87)88)37-21-23-39(151-37)48(32-12-8-16-44(156-4)52(32)160-28-60(99,100)68(115,116)76(131,132)84(147,148)80(139,140)72(123,124)64(107,108)56(91)92)40-24-22-38(152-40)47(36-20-18-34(45)150-36)31-11-7-15-43(155-3)51(31)159-27-59(97,98)67(113,114)75(129,130)83(145,146)79(137,138)71(121,122)63(105,106)55(89)90/h5-24,53-56,149,152H,25-28H2,1-4H3/b45-33-,45-34-,46-35-,46-37-,47-36-,47-38-,48-39-,48-40-.
What are the key properties of 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin has a molecular weight of 2455.18 g/mol, XLogP of 31.72, 48 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-3-methoxyphenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136846800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).