methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

C50H38F4N6O5S2 — CID 137181423

IUPACmethyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C50H38F4N6O5S2/c1-65-50(64)56-20-22-67-66-21-19-55-49-47(53)45(51)44(46(52)48(49)54)43-38-17-15-36(59-38)41(27-6-3-9-30(62)24-27)34-13-11-32(57-34)40(26-5-2-8-29(61)23-26)33-12-14-35(58-33)42(37-16-18-39(43)60-37)28-7-4-10-31(63)25-28/h2-18,23-25,55,57,60-63H,19-22H2,1H3,(H,56,64)/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+
InChIKeyGJHCOMAQIWAJDL-RYCYNUCPSA-N
MW943.02 g/mol
LogP12.15
Rot. Bonds12

About methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate

methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (PubChem CID 137181423) has the molecular formula C50H38F4N6O5S2 and a molecular weight of 943.02 g/mol. Its IUPAC name is methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
PubChem CID137181423
Molecular FormulaC50H38F4N6O5S2
Molecular Weight943.02 g/mol
Exact Mass942.23
IUPAC Namemethyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate
SMILESCOC(=O)NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
InChIInChI=1S/C50H38F4N6O5S2/c1-65-50(64)56-20-22-67-66-21-19-55-49-47(53)45(51)44(46(52)48(49)54)43-38-17-15-36(59-38)41(27-6-3-9-30(62)24-27)34-13-11-32(57-34)40(26-5-2-8-29(61)23-26)33-12-14-35(58-33)42(37-16-18-39(43)60-37)28-7-4-10-31(63)25-28/h2-18,23-25,55,57,60-63H,19-22H2,1H3,(H,56,64)/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+
InChIKeyGJHCOMAQIWAJDL-RYCYNUCPSA-N
XLogP12.15
TPSA168.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.02
LogP ≤ 512.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate (CID 137181423) is methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is COC(=O)NCCSSCCNc1c(F)c(F)c(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.
What is the InChIKey of methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
The InChIKey is GJHCOMAQIWAJDL-RYCYNUCPSA-N. The full InChI is InChI=1S/C50H38F4N6O5S2/c1-65-50(64)56-20-22-67-66-21-19-55-49-47(53)45(51)44(46(52)48(49)54)43-38-17-15-36(59-38)41(27-6-3-9-30(62)24-27)34-13-11-32(57-34)40(26-5-2-8-29(61)23-26)33-12-14-35(58-33)42(37-16-18-39(43)60-37)28-7-4-10-31(63)25-28/h2-18,23-25,55,57,60-63H,19-22H2,1H3,(H,56,64)/b40-32-,40-33-,41-34-,41-36-,42-35-,42-37-,43-38+,43-39+.
What are the key properties of methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate?
methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate has a molecular weight of 943.02 g/mol, XLogP of 12.15, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 137181423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).