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

C45H15F15N4O — CID 136915978

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

4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (PubChem CID 136915978) has the molecular formula C45H15F15N4O and a molecular weight of 912.61 g/mol. Its IUPAC name is 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
• PubChem CID: 136915978
• Molecular Formula: C45H15F15N4O
• Molecular Weight: 912.61 g/mol
• Exact Mass: 912.10
• IUPAC Name: 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
• SMILES: O=Cc1ccc(-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)cc1
• InChI: InChI=1S/C45H15F15N4O/c46-31-28(32(47)38(53)43(58)37(31)52)25-18-7-5-16(61-18)24(15-3-1-14(13-65)2-4-15)17-6-8-19(62-17)26(29-33(48)39(54)44(59)40(55)34(29)49)21-10-12-23(64-21)27(22-11-9-20(25)63-22)30-35(50)41(56)45(60)42(57)36(30)51/h1-13,61,64H/b24-16-,24-17-,25-18+,25-20+,26-19+,26-21+,27-22+,27-23+
• InChIKey: KZAMQJCBUZTSIR-BFZDCEKXSA-N
• XLogP: 13.22
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.61
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-21,23-dihydroporphyrin-5-yl]benzaldehyde?

The IUPAC name of 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde (CID 136915978) is 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde.

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

The canonical SMILES for 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is O=Cc1ccc(-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)cc1.

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

The InChIKey is KZAMQJCBUZTSIR-BFZDCEKXSA-N. The full InChI is InChI=1S/C45H15F15N4O/c46-31-28(32(47)38(53)43(58)37(31)52)25-18-7-5-16(61-18)24(15-3-1-14(13-65)2-4-15)17-6-8-19(62-17)26(29-33(48)39(54)44(59)40(55)34(29)49)21-10-12-23(64-21)27(22-11-9-20(25)63-22)30-35(50)41(56)45(60)42(57)36(30)51/h1-13,61,64H/b24-16-,24-17-,25-18+,25-20+,26-19+,26-21+,27-22+,27-23+.

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

4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde has a molecular weight of 912.61 g/mol, XLogP of 13.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde is sourced from PubChem (CID 136915978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).