5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin

C44H16F16N4 — CID 91567900

About 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91567900) has the molecular formula C44H16F16N4 and a molecular weight of 904.61 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 91567900
• Molecular Formula: C44H16F16N4
• Molecular Weight: 904.61 g/mol
• Exact Mass: 904.11
• IUPAC Name: 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin
• SMILES: Fc1cc(C2=c3ccc([nH]3)=C(c3cc(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3cc(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3cc(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c(F)c1F
• InChI: InChI=1S/C44H16F16N4/c45-17-9-13(33(49)41(57)37(17)53)29-21-1-2-22(61-21)30(14-10-18(46)38(54)42(58)34(14)50)24-5-6-26(63-24)32(16-12-20(48)40(56)44(60)36(16)52)28-8-7-27(64-28)31(25-4-3-23(29)62-25)15-11-19(47)39(55)43(59)35(15)51/h1-12,61-64H
• InChIKey: KXXKRGOPJKAXBY-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 63.16 Ų
• H-Bond Donors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.61
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	0

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 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin (CID 91567900) is 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin is Fc1cc(C2=c3ccc([nH]3)=C(c3cc(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3cc(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3cc(F)c(F)c(F)c3F)c3ccc2[nH]3)c(F)c(F)c1F.

What is the InChIKey of 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

The InChIKey is KXXKRGOPJKAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16F16N4/c45-17-9-13(33(49)41(57)37(17)53)29-21-1-2-22(61-21)30(14-10-18(46)38(54)42(58)34(14)50)24-5-6-26(63-24)32(16-12-20(48)40(56)44(60)36(16)52)28-8-7-27(64-28)31(25-4-3-23(29)62-25)15-11-19(47)39(55)43(59)35(15)51/h1-12,61-64H.

What are the key properties of 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin?

5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 904.61 g/mol, XLogP of 8.53, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(2,3,4,5-tetrafluorophenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91567900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).