4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

C44H18F15N5 — CID 91079691

About 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline

4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (PubChem CID 91079691) has the molecular formula C44H18F15N5 and a molecular weight of 901.63 g/mol. Its IUPAC name is 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
• PubChem CID: 91079691
• Molecular Formula: C44H18F15N5
• Molecular Weight: 901.63 g/mol
• Exact Mass: 901.13
• IUPAC Name: 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline
• SMILES: Nc1ccc(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C44H18F15N5/c45-30-27(31(46)37(52)42(57)36(30)51)24-17-7-5-15(61-17)23(13-1-3-14(60)4-2-13)16-6-8-18(62-16)25(28-32(47)38(53)43(58)39(54)33(28)48)20-10-12-22(64-20)26(21-11-9-19(24)63-21)29-34(49)40(55)44(59)41(56)35(29)50/h1-12,61-64H,60H2
• InChIKey: GZDIJKCBQGSDBS-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 89.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.63
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?

The IUPAC name of 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline (CID 91079691) is 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline.

What is the SMILES notation for 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?

The canonical SMILES for 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is Nc1ccc(C2=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc([nH]3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc([nH]3)=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)cc1.

What is the InChIKey of 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?

The InChIKey is GZDIJKCBQGSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F15N5/c45-30-27(31(46)37(52)42(57)36(30)51)24-17-7-5-15(61-17)23(13-1-3-14(60)4-2-13)16-6-8-18(62-16)25(28-32(47)38(53)43(58)39(54)33(28)48)20-10-12-22(64-20)26(21-11-9-19(24)63-21)29-34(49)40(55)44(59)41(56)35(29)50/h1-12,61-64H,60H2.

What are the key properties of 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline?

4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline has a molecular weight of 901.63 g/mol, XLogP of 7.97, 4 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]aniline is sourced from PubChem (CID 91079691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).