[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate

C61H52F4N6O5 — CID 137211059

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate (PubChem CID 137211059) has the molecular formula C61H52F4N6O5 and a molecular weight of 1025.12 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate.

Molecular Properties

• Compound Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
• PubChem CID: 137211059
• Molecular Formula: C61H52F4N6O5
• Molecular Weight: 1025.12 g/mol
• Exact Mass: 1024.39
• IUPAC Name: [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
• SMILES: O=C(NCCCCCCNc1c(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)OCC1[C@H]2CCC#CCC[C@@H]12
• InChI: InChI=1S/C61H52F4N6O5/c62-56-55(57(63)59(65)60(58(56)64)66-28-7-3-4-8-29-67-61(75)76-33-42-40-18-5-1-2-6-19-41(40)42)54-49-26-24-47(70-49)52(35-13-10-16-38(73)31-35)45-22-20-43(68-45)51(34-12-9-15-37(72)30-34)44-21-23-46(69-44)53(48-25-27-50(54)71-48)36-14-11-17-39(74)32-36/h9-17,20-27,30-32,40-42,66,68,71-74H,3-8,18-19,28-29,33H2,(H,67,75)/b51-43-,51-44-,52-45-,52-47-,53-46-,53-48-,54-49+,54-50+/t40-,41+,42?
• InChIKey: YBPZLTNCBKOUFS-XRNSSIMSSA-N
• XLogP: 14.13
• TPSA: 168.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.12
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?

The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate (CID 137211059) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate.

What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?

The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate is O=C(NCCCCCCNc1c(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)OCC1[C@H]2CCC#CCC[C@@H]12.

What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?

The InChIKey is YBPZLTNCBKOUFS-XRNSSIMSSA-N. The full InChI is InChI=1S/C61H52F4N6O5/c62-56-55(57(63)59(65)60(58(56)64)66-28-7-3-4-8-29-67-61(75)76-33-42-40-18-5-1-2-6-19-41(40)42)54-49-26-24-47(70-49)52(35-13-10-16-38(73)31-35)45-22-20-43(68-45)51(34-12-9-15-37(72)30-34)44-21-23-46(69-44)53(48-25-27-50(54)71-48)36-14-11-17-39(74)32-36/h9-17,20-27,30-32,40-42,66,68,71-74H,3-8,18-19,28-29,33H2,(H,67,75)/b51-43-,51-44-,52-45-,52-47-,53-46-,53-48-,54-49+,54-50+/t40-,41+,42?.

What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate?

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate has a molecular weight of 1025.12 g/mol, XLogP of 14.13, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate is sourced from PubChem (CID 137211059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).