10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin

C94H90F16N8O4 — CID 132535798

IUPAC10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
SMILESCCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c5nc(c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc([nH]6)c6ccc([nH]6)c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc4[nH]6)C=C5)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C94H90F16N8O4/c1-5-9-13-17-21-25-45-119-91-83(103)75(95)71(76(96)84(91)104)67-57-33-29-49(111-57)50-30-34-58(112-50)68(72-77(97)85(105)92(86(106)78(72)98)120-46-26-22-18-14-10-6-2)62-42-38-54(116-62)65(53-37-41-61(67)115-53)66-55-39-43-63(117-55)69(73-79(99)87(107)93(88(108)80(73)100)121-47-27-23-19-15-11-7-3)59-35-31-51(113-59)52-32-36-60(114-52)70(64-44-40-56(66)118-64)74-81(101)89(109)94(90(110)82(74)102)122-48-28-24-20-16-12-8-4/h29-44,111-115,117H,5-28,45-48H2,1-4H3/b50-49-,52-51-,65-53+,65-54+,66-55+,66-56+,67-57+,67-61+,68-58+,68-62+,69-59+,69-63+,70-60+,70-64+
InChIKeyOZYMNCQAPIGVMT-CUYCZOPHSA-N
MW1699.77 g/mol
LogP29.22
Rot. Bonds37

About 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin

10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin (PubChem CID 132535798) has the molecular formula C94H90F16N8O4 and a molecular weight of 1699.77 g/mol. Its IUPAC name is 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin.

Molecular Properties

Compound Name10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
PubChem CID132535798
Molecular FormulaC94H90F16N8O4
Molecular Weight1699.77 g/mol
Exact Mass1698.68
IUPAC Name10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
SMILESCCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c5nc(c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc([nH]6)c6ccc([nH]6)c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc4[nH]6)C=C5)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F
InChIInChI=1S/C94H90F16N8O4/c1-5-9-13-17-21-25-45-119-91-83(103)75(95)71(76(96)84(91)104)67-57-33-29-49(111-57)50-30-34-58(112-50)68(72-77(97)85(105)92(86(106)78(72)98)120-46-26-22-18-14-10-6-2)62-42-38-54(116-62)65(53-37-41-61(67)115-53)66-55-39-43-63(117-55)69(73-79(99)87(107)93(88(108)80(73)100)121-47-27-23-19-15-11-7-3)59-35-31-51(113-59)52-32-36-60(114-52)70(64-44-40-56(66)118-64)74-81(101)89(109)94(90(110)82(74)102)122-48-28-24-20-16-12-8-4/h29-44,111-115,117H,5-28,45-48H2,1-4H3/b50-49-,52-51-,65-53+,65-54+,66-55+,66-56+,67-57+,67-61+,68-58+,68-62+,69-59+,69-63+,70-60+,70-64+
InChIKeyOZYMNCQAPIGVMT-CUYCZOPHSA-N
XLogP29.22
TPSA157.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.77
LogP ≤ 529.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin with MolForge

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Related Compounds

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5,10,15,20-tetrakis(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745174
4-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-5-yl]-2,3,5,6-tetrafluoro-N-octylaniline
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5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
CID 136716748
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
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Frequently Asked Questions

What is the IUPAC name of 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin?
The IUPAC name of 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin (CID 132535798) is 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin.
What is the SMILES notation for 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin?
The canonical SMILES for 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin is CCCCCCCCOc1c(F)c(F)c(-c2c3nc(c(-c4c5nc(c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc([nH]6)c6ccc([nH]6)c(-c6c(F)c(F)c(OCCCCCCCC)c(F)c6F)c6ccc4[nH]6)C=C5)c4ccc([nH]4)c(-c4c(F)c(F)c(OCCCCCCCC)c(F)c4F)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(F)c1F.
What is the InChIKey of 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin?
The InChIKey is OZYMNCQAPIGVMT-CUYCZOPHSA-N. The full InChI is InChI=1S/C94H90F16N8O4/c1-5-9-13-17-21-25-45-119-91-83(103)75(95)71(76(96)84(91)104)67-57-33-29-49(111-57)50-30-34-58(112-50)68(72-77(97)85(105)92(86(106)78(72)98)120-46-26-22-18-14-10-6-2)62-42-38-54(116-62)65(53-37-41-61(67)115-53)66-55-39-43-63(117-55)69(73-79(99)87(107)93(88(108)80(73)100)121-47-27-23-19-15-11-7-3)59-35-31-51(113-59)52-32-36-60(114-52)70(64-44-40-56(66)118-64)74-81(101)89(109)94(90(110)82(74)102)122-48-28-24-20-16-12-8-4/h29-44,111-115,117H,5-28,45-48H2,1-4H3/b50-49-,52-51-,65-53+,65-54+,66-55+,66-56+,67-57+,67-61+,68-58+,68-62+,69-59+,69-63+,70-60+,70-64+.
What are the key properties of 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin?
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin has a molecular weight of 1699.77 g/mol, XLogP of 29.22, 37 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin is sourced from PubChem (CID 132535798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).