[(8R)-1-bicyclo[6.1.0]non-4-ynyl]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

C59H48F4N6O5S2 — CID 137181416

About [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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

[(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 137181416) has the molecular formula C59H48F4N6O5S2 and a molecular weight of 1061.20 g/mol. Its IUPAC name is [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 Name: [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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: 137181416
• Molecular Formula: C59H48F4N6O5S2
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.31
• IUPAC Name: [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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
• SMILES: O=C(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)OCC12CCC#CCC[C@@H]1C2
• InChI: InChI=1S/C59H48F4N6O5S2/c60-53-52(54(61)56(63)57(55(53)62)64-24-26-75-76-27-25-65-58(73)74-32-59-23-4-2-1-3-11-36(59)31-59)51-46-21-19-44(68-46)49(34-9-6-13-38(71)29-34)42-17-15-40(66-42)48(33-8-5-12-37(70)28-33)41-16-18-43(67-41)50(45-20-22-47(51)69-45)35-10-7-14-39(72)30-35/h5-10,12-22,28-30,36,64,66,69-72H,3-4,11,23-27,31-32H2,(H,65,73)/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46+,51-47+/t36-,59?/m1/s1
• InChIKey: XSAFQWBSOHVSKM-DDZKWQBOSA-N
• XLogP: 14.10
• TPSA: 168.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.20
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 137181416) is [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 O=C(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)OCC12CCC#CCC[C@@H]1C2.

What is the InChIKey of [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 XSAFQWBSOHVSKM-DDZKWQBOSA-N. The full InChI is InChI=1S/C59H48F4N6O5S2/c60-53-52(54(61)56(63)57(55(53)62)64-24-26-75-76-27-25-65-58(73)74-32-59-23-4-2-1-3-11-36(59)31-59)51-46-21-19-44(68-46)49(34-9-6-13-38(71)29-34)42-17-15-40(66-42)48(33-8-5-12-37(70)28-33)41-16-18-43(67-41)50(45-20-22-47(51)69-45)35-10-7-14-39(72)30-35/h5-10,12-22,28-30,36,64,66,69-72H,3-4,11,23-27,31-32H2,(H,65,73)/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46+,51-47+/t36-,59?/m1/s1.

What are the key properties of [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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?

[(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 1061.20 g/mol, XLogP of 14.10, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R)-1-bicyclo[6.1.0]non-4-ynyl]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 137181416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).