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

C64H70N12O4 — CID 135526929

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

N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 135526929) has the molecular formula C64H70N12O4 and a molecular weight of 1071.34 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
• PubChem CID: 135526929
• Molecular Formula: C64H70N12O4
• Molecular Weight: 1071.34 g/mol
• Exact Mass: 1070.56
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)NCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCN(C)C)cc4)c4nc(c(-c5ccc(C(=O)NCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C64H70N12O4/c1-73(2)37-33-65-61(77)45-17-9-41(10-18-45)57-49-25-27-51(69-49)58(42-11-19-46(20-12-42)62(78)66-34-38-74(3)4)53-29-31-55(71-53)60(44-15-23-48(24-16-44)64(80)68-36-40-76(7)8)56-32-30-54(72-56)59(52-28-26-50(57)70-52)43-13-21-47(22-14-43)63(79)67-35-39-75(5)6/h9-32,69,72H,33-40H2,1-8H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
• InChIKey: LVEIKWNLLHXKQD-NWQHMXIBSA-N
• XLogP: 8.49
• TPSA: 186.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.34
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide (CID 135526929) is N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide.

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

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

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

The InChIKey is LVEIKWNLLHXKQD-NWQHMXIBSA-N. The full InChI is InChI=1S/C64H70N12O4/c1-73(2)37-33-65-61(77)45-17-9-41(10-18-45)57-49-25-27-51(69-49)58(42-11-19-46(20-12-42)62(78)66-34-38-74(3)4)53-29-31-55(71-53)60(44-15-23-48(24-16-44)64(80)68-36-40-76(7)8)56-32-30-54(72-56)59(52-28-26-50(57)70-52)43-13-21-47(22-14-43)63(79)67-35-39-75(5)6/h9-32,69,72H,33-40H2,1-8H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-.

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

N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 1071.34 g/mol, XLogP of 8.49, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[10,15,20-tris[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 135526929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).