4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide

C77H61N11O4 — CID 169180170

About 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide

4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide (PubChem CID 169180170) has the molecular formula C77H61N11O4 and a molecular weight of 1204.41 g/mol. Its IUPAC name is 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide
• PubChem CID: 169180170
• Molecular Formula: C77H61N11O4
• Molecular Weight: 1204.41 g/mol
• Exact Mass: 1203.49
• IUPAC Name: 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide
• SMILES: [CH2-][n+]1c2cc3ccc(cc4[n+]([CH2-])c(c(-c5ccc(C(=O)NCc6ccc(-c7cc8[nH]c7cc7nc(cc9cc(-c%10ccccc%10)c(cc%10nc(c8-c8ccc(C(=O)NCCN%11C(=O)C=CC%11=O)cc8)C=C%10)[nH]9)C(C)(C)C7)cc6)cc5)c5ccc(cc1C=C2)[nH]5)C=C4)[nH]3
• InChI: InChI=1S/C77H61N11O4/c1-77(2)44-58-41-67-63(48-12-10-46(11-13-48)45-79-76(92)52-20-16-50(17-21-52)74-65-30-24-55(81-65)38-60-27-26-59(86(60)3)36-53-22-23-54(80-53)37-61-28-31-69(74)87(61)4)43-68(85-67)73(49-14-18-51(19-15-49)75(91)78-34-35-88-71(89)32-33-72(88)90)64-29-25-56(82-64)40-66-62(47-8-6-5-7-9-47)39-57(83-66)42-70(77)84-58/h5-33,36-43,80-81,83,85H,3-4,34-35,44-45H2,1-2H3,(H,78,91)(H,79,92)/b53-36-,54-37-,55-38-,56-40-,57-42-,58-41-,59-36-,60-38-,61-37-,66-40-,67-41-,70-42-,73-64-,73-68-,74-65-,74-69-
• InChIKey: RCLRXMWPSVCBHF-BVNJHMERSA-N
• XLogP: 13.29
• TPSA: 192.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.41
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide (CID 169180170) is 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide is [CH2-][n+]1c2cc3ccc(cc4[n+]([CH2-])c(c(-c5ccc(C(=O)NCc6ccc(-c7cc8[nH]c7cc7nc(cc9cc(-c%10ccccc%10)c(cc%10nc(c8-c8ccc(C(=O)NCCN%11C(=O)C=CC%11=O)cc8)C=C%10)[nH]9)C(C)(C)C7)cc6)cc5)c5ccc(cc1C=C2)[nH]5)C=C4)[nH]3.

What is the InChIKey of 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide?

The InChIKey is RCLRXMWPSVCBHF-BVNJHMERSA-N. The full InChI is InChI=1S/C77H61N11O4/c1-77(2)44-58-41-67-63(48-12-10-46(11-13-48)45-79-76(92)52-20-16-50(17-21-52)74-65-30-24-55(81-65)38-60-27-26-59(86(60)3)36-53-22-23-54(80-53)37-61-28-31-69(74)87(61)4)43-68(85-67)73(49-14-18-51(19-15-49)75(91)78-34-35-88-71(89)32-33-72(88)90)64-29-25-56(82-64)40-66-62(47-8-6-5-7-9-47)39-57(83-66)42-70(77)84-58/h5-33,36-43,80-81,83,85H,3-4,34-35,44-45H2,1-2H3,(H,78,91)(H,79,92)/b53-36-,54-37-,55-38-,56-40-,57-42-,58-41-,59-36-,60-38-,61-37-,66-40-,67-41-,70-42-,73-64-,73-68-,74-65-,74-69-.

What are the key properties of 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide?

4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide has a molecular weight of 1204.41 g/mol, XLogP of 13.29, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(22,24-dimethanidyl-21,23-dihydroporphyrin-22,24-diium-5-yl)-N-[[4-[5-[4-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]phenyl]-17,17-dimethyl-12-phenyl-21,23-dihydro-18H-porphyrin-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 169180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).