(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

C46H44N6O8 — CID 11803488

About (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 11803488) has the molecular formula C46H44N6O8 and a molecular weight of 808.89 g/mol. Its IUPAC name is (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 11803488
• Molecular Formula: C46H44N6O8
• Molecular Weight: 808.89 g/mol
• Exact Mass: 808.32
• IUPAC Name: (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)Oc1ccccc1[N+](=O)[O-])C(CCC(=O)Oc1ccccc1[N+](=O)[O-])=C4C)c(C)c3CC
• InChI: InChI=1S/C46H44N6O8/c1-7-29-25(3)33-21-34-27(5)31(17-19-45(53)59-43-15-11-9-13-41(43)51(55)56)39(49-34)24-40-32(18-20-46(54)60-44-16-12-10-14-42(44)52(57)58)28(6)36(50-40)23-38-30(8-2)26(4)35(48-38)22-37(29)47-33/h9-16,21-24,47-48H,7-8,17-20H2,1-6H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
• InChIKey: QVLGJGNHMNATIX-OJKAWOKHSA-N
• XLogP: 10.51
• TPSA: 196.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (CID 11803488) is (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)Oc1ccccc1[N+](=O)[O-])C(CCC(=O)Oc1ccccc1[N+](=O)[O-])=C4C)c(C)c3CC.

What is the InChIKey of (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is QVLGJGNHMNATIX-OJKAWOKHSA-N. The full InChI is InChI=1S/C46H44N6O8/c1-7-29-25(3)33-21-34-27(5)31(17-19-45(53)59-43-15-11-9-13-41(43)51(55)56)39(49-34)24-40-32(18-20-46(54)60-44-16-12-10-14-42(44)52(57)58)28(6)36(50-40)23-38-30(8-2)26(4)35(48-38)22-37(29)47-33/h9-16,21-24,47-48H,7-8,17-20H2,1-6H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-.

What are the key properties of (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 808.89 g/mol, XLogP of 10.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 11803488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).