2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide

C52H26F19N5OS — CID 177429888

About 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide

2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide (PubChem CID 177429888) has the molecular formula C52H26F19N5OS and a molecular weight of 1129.84 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide
• PubChem CID: 177429888
• Molecular Formula: C52H26F19N5OS
• Molecular Weight: 1129.84 g/mol
• Exact Mass: 1129.16
• IUPAC Name: 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide
• SMILES: CCC(C)(C)C(=O)NCCSc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C52H26F19N5OS/c1-4-52(2,3)51(77)72-13-14-78-50-48(70)37(59)30(38(60)49(50)71)26-21-11-9-19(75-21)24(28-33(55)41(63)46(68)42(64)34(28)56)17-7-5-15(73-17)23(27-31(53)39(61)45(67)40(62)32(27)54)16-6-8-18(74-16)25(20-10-12-22(26)76-20)29-35(57)43(65)47(69)44(66)36(29)58/h5-12,73,76H,4,13-14H2,1-3H3,(H,72,77)/b23-15+,23-16+,24-17+,24-19+,25-18+,25-20+,26-21+,26-22+
• InChIKey: AFCSDXAYIUNZJD-MDJQRXALSA-N
• XLogP: 15.61
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.84
LogP ≤ 5	15.61
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide?

The IUPAC name of 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide (CID 177429888) is 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide.

What is the SMILES notation for 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide?

The canonical SMILES for 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide is CCC(C)(C)C(=O)NCCSc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide?

The InChIKey is AFCSDXAYIUNZJD-MDJQRXALSA-N. The full InChI is InChI=1S/C52H26F19N5OS/c1-4-52(2,3)51(77)72-13-14-78-50-48(70)37(59)30(38(60)49(50)71)26-21-11-9-19(75-21)24(28-33(55)41(63)46(68)42(64)34(28)56)17-7-5-15(73-17)23(27-31(53)39(61)45(67)40(62)32(27)54)16-6-8-18(74-16)25(20-10-12-22(26)76-20)29-35(57)43(65)47(69)44(66)36(29)58/h5-12,73,76H,4,13-14H2,1-3H3,(H,72,77)/b23-15+,23-16+,24-17+,24-19+,25-18+,25-20+,26-21+,26-22+.

What are the key properties of 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide?

2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide has a molecular weight of 1129.84 g/mol, XLogP of 15.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethyl]butanamide is sourced from PubChem (CID 177429888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).