N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

C56H54N12O4 — CID 135430515

About N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide

N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 135430515) has the molecular formula C56H54N12O4 and a molecular weight of 959.13 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
• PubChem CID: 135430515
• Molecular Formula: C56H54N12O4
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.44
• IUPAC Name: N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
• SMILES: NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCN)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCN)cc4)c4nc(c(-c5ccc(C(=O)NCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C56H54N12O4/c57-25-29-61-53(69)37-9-1-33(2-10-37)49-41-17-19-43(65-41)50(34-3-11-38(12-4-34)54(70)62-30-26-58)45-21-23-47(67-45)52(36-7-15-40(16-8-36)56(72)64-32-28-60)48-24-22-46(68-48)51(44-20-18-42(49)66-44)35-5-13-39(14-6-35)55(71)63-31-27-59/h1-24,65,68H,25-32,57-60H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
• InChIKey: DTVSJSNYTVCVNT-RCOMQYLTSA-N
• XLogP: 6.08
• TPSA: 277.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?

The IUPAC name of N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (CID 135430515) is N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

What is the SMILES notation for N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?

The canonical SMILES for N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is NCCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCN)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCN)cc4)c4nc(c(-c5ccc(C(=O)NCCN)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?

The InChIKey is DTVSJSNYTVCVNT-RCOMQYLTSA-N. The full InChI is InChI=1S/C56H54N12O4/c57-25-29-61-53(69)37-9-1-33(2-10-37)49-41-17-19-43(65-41)50(34-3-11-38(12-4-34)54(70)62-30-26-58)45-21-23-47(67-45)52(36-7-15-40(16-8-36)56(72)64-32-28-60)48-24-22-46(68-48)51(44-20-18-42(49)66-44)35-5-13-39(14-6-35)55(71)63-31-27-59/h1-24,65,68H,25-32,57-60H2,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-.

What are the key properties of N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide?

N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 959.13 g/mol, XLogP of 6.08, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 135430515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).