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

C46H16F19N5S — CID 137272876

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

2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine (PubChem CID 137272876) has the molecular formula C46H16F19N5S and a molecular weight of 1031.70 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine.

Molecular Properties

• Compound Name: 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine
• PubChem CID: 137272876
• Molecular Formula: C46H16F19N5S
• Molecular Weight: 1031.70 g/mol
• Exact Mass: 1031.08
• IUPAC Name: 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine
• SMILES: 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/C46H16F19N5S/c47-27-23(28(48)36(56)41(61)35(27)55)19-11-1-3-13(67-11)20(24-29(49)37(57)42(62)38(58)30(24)50)15-5-7-17(69-15)22(26-33(53)44(64)46(71-10-9-66)45(65)34(26)54)18-8-6-16(70-18)21(14-4-2-12(19)68-14)25-31(51)39(59)43(63)40(60)32(25)52/h1-8,67,70H,9-10,66H2/b19-11+,19-12+,20-13+,20-15+,21-14+,21-16+,22-17+,22-18+
• InChIKey: WXGVHALMJOHMOE-ZPVLRGSYSA-N
• XLogP: 14.02
• TPSA: 83.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.70
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine?

The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine (CID 137272876) is 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine.

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

The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine is 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-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine?

The InChIKey is WXGVHALMJOHMOE-ZPVLRGSYSA-N. The full InChI is InChI=1S/C46H16F19N5S/c47-27-23(28(48)36(56)41(61)35(27)55)19-11-1-3-13(67-11)20(24-29(49)37(57)42(62)38(58)30(24)50)15-5-7-17(69-15)22(26-33(53)44(64)46(71-10-9-66)45(65)34(26)54)18-8-6-16(70-18)21(14-4-2-12(19)68-14)25-31(51)39(59)43(63)40(60)32(25)52/h1-8,67,70H,9-10,66H2/b19-11+,19-12+,20-13+,20-15+,21-14+,21-16+,22-17+,22-18+.

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

2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine has a molecular weight of 1031.70 g/mol, XLogP of 14.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylethanamine is sourced from PubChem (CID 137272876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).