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

C52H39F4N9O4S2 — CID 154619031

About 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide

1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide (PubChem CID 154619031) has the molecular formula C52H39F4N9O4S2 and a molecular weight of 994.07 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide
• PubChem CID: 154619031
• Molecular Formula: C52H39F4N9O4S2
• Molecular Weight: 994.07 g/mol
• Exact Mass: 993.25
• IUPAC Name: 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)nn1
• InChI: InChI=1S/C52H39F4N9O4S2/c1-65-26-41(63-64-65)52(69)58-20-22-71-70-21-19-57-51-49(55)47(53)46(48(54)50(51)56)45-39-17-15-37(61-39)43(28-6-3-9-31(67)24-28)35-13-11-33(59-35)42(27-5-2-8-30(66)23-27)34-12-14-36(60-34)44(38-16-18-40(45)62-38)29-7-4-10-32(68)25-29/h2-18,23-26,57,59,62,66-68H,19-22H2,1H3,(H,58,69)/b42-33-,42-34-,43-35-,43-37-,44-36-,44-38-,45-39+,45-40+
• InChIKey: CACZROFXABHHPG-BWDAPIQXSA-N
• XLogP: 11.35
• TPSA: 189.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.07
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide?

The IUPAC name of 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide (CID 154619031) is 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide?

The canonical SMILES for 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide is Cn1cc(C(=O)NCCSSCCNc2c(F)c(F)c(-c3c4nc(c(-c5cccc(O)c5)c5ccc([nH]5)c(-c5cccc(O)c5)c5nc(c(-c6cccc(O)c6)c6ccc3[nH]6)C=C5)C=C4)c(F)c2F)nn1.

What is the InChIKey of 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide?

The InChIKey is CACZROFXABHHPG-BWDAPIQXSA-N. The full InChI is InChI=1S/C52H39F4N9O4S2/c1-65-26-41(63-64-65)52(69)58-20-22-71-70-21-19-57-51-49(55)47(53)46(48(54)50(51)56)45-39-17-15-37(61-39)43(28-6-3-9-31(67)24-28)35-13-11-33(59-35)42(27-5-2-8-30(66)23-27)34-12-14-36(60-34)44(38-16-18-40(45)62-38)29-7-4-10-32(68)25-29/h2-18,23-26,57,59,62,66-68H,19-22H2,1H3,(H,58,69)/b42-33-,42-34-,43-35-,43-37-,44-36-,44-38-,45-39+,45-40+.

What are the key properties of 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide?

1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide has a molecular weight of 994.07 g/mol, XLogP of 11.35, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[2-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]ethyldisulfanyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 154619031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).