5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin

C55H50F12N4S3 — CID 136716748

About 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin

5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin (PubChem CID 136716748) has the molecular formula C55H50F12N4S3 and a molecular weight of 1091.21 g/mol. Its IUPAC name is 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin.

Molecular Properties

• Compound Name: 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
• PubChem CID: 136716748
• Molecular Formula: C55H50F12N4S3
• Molecular Weight: 1091.21 g/mol
• Exact Mass: 1090.30
• IUPAC Name: 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin
• SMILES: CCCCCCSc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(SCCCCCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(SCCCCCC)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
• InChI: InChI=1S/C55H50F12N4S3/c1-4-7-10-13-24-72-53-47(62)41(56)38(42(57)48(53)63)35-29-18-16-27(68-29)28-17-19-30(69-28)36(39-43(58)49(64)54(50(65)44(39)59)73-25-14-11-8-5-2)32-21-23-34(71-32)37(33-22-20-31(35)70-33)40-45(60)51(66)55(52(67)46(40)61)74-26-15-12-9-6-3/h16-23,68,70-71H,4-15,24-26H2,1-3H3/b28-27-,35-29+,35-31+,36-30+,36-32+,37-33+,37-34+
• InChIKey: GMMUGSPABWOESD-GEVXINQYSA-N
• XLogP: 19.38
• TPSA: 60.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.21
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin?

The IUPAC name of 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin (CID 136716748) is 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin.

What is the SMILES notation for 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin?

The canonical SMILES for 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin is CCCCCCSc1c(F)c(F)c(-c2c3nc(c4ccc([nH]4)c(-c4c(F)c(F)c(SCCCCCC)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(SCCCCCC)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.

What is the InChIKey of 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin?

The InChIKey is GMMUGSPABWOESD-GEVXINQYSA-N. The full InChI is InChI=1S/C55H50F12N4S3/c1-4-7-10-13-24-72-53-47(62)41(56)38(42(57)48(53)63)35-29-18-16-27(68-29)28-17-19-30(69-28)36(39-43(58)49(64)54(50(65)44(39)59)73-25-14-11-8-5-2)32-21-23-34(71-32)37(33-22-20-31(35)70-33)40-45(60)51(66)55(52(67)46(40)61)74-26-15-12-9-6-3/h16-23,68,70-71H,4-15,24-26H2,1-3H3/b28-27-,35-29+,35-31+,36-30+,36-32+,37-33+,37-34+.

What are the key properties of 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin?

5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin has a molecular weight of 1091.21 g/mol, XLogP of 19.38, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris(2,3,5,6-tetrafluoro-4-hexylsulfanylphenyl)-22,23-dihydro-21H-corrin is sourced from PubChem (CID 136716748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).