3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide

C55H35F6N7O+4 — CID 139115919

About 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide

3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide (PubChem CID 139115919) has the molecular formula C55H35F6N7O+4 and a molecular weight of 923.92 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide
• PubChem CID: 139115919
• Molecular Formula: C55H35F6N7O+4
• Molecular Weight: 923.92 g/mol
• Exact Mass: 923.28
• IUPAC Name: 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccccc1[C+]1c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc1[nH]2)c1cccc(Cn2ccnc2)c1
• InChI: InChI=1S/C55H34F6N7O/c56-33-10-4-11-34(57)49(33)52-42-19-17-40(63-42)48(32-9-1-2-16-39(32)67-55(69)31-8-3-7-30(27-31)28-68-26-25-62-29-68)41-18-20-43(64-41)53(50-35(58)12-5-13-36(50)59)45-22-24-47(66-45)54(46-23-21-44(52)65-46)51-37(60)14-6-15-38(51)61/h1-27,29,63-66H,28H2/q+3/p+1
• InChIKey: INDMLHBCIALEMY-UHFFFAOYSA-O
• XLogP: 11.72
• TPSA: 110.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.92
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide?

The IUPAC name of 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide (CID 139115919) is 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide.

What is the SMILES notation for 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide?

The canonical SMILES for 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide is O=C(Nc1ccccc1[C+]1c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc([nH]2)[C+](c2c(F)cccc2F)c2ccc1[nH]2)c1cccc(Cn2ccnc2)c1.

What is the InChIKey of 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide?

The InChIKey is INDMLHBCIALEMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H34F6N7O/c56-33-10-4-11-34(57)49(33)52-42-19-17-40(63-42)48(32-9-1-2-16-39(32)67-55(69)31-8-3-7-30(27-31)28-68-26-25-62-29-68)41-18-20-43(64-41)53(50-35(58)12-5-13-36(50)59)45-22-24-47(66-45)54(46-23-21-44(52)65-46)51-37(60)14-6-15-38(51)61/h1-27,29,63-66H,28H2/q+3/p+1.

What are the key properties of 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide?

3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide has a molecular weight of 923.92 g/mol, XLogP of 11.72, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(imidazol-1-ylmethyl)-N-[2-[10,15,20-tris(2,6-difluorophenyl)-21,22,23,24-tetrahydroporphyrin-5,10,15,20-tetraylium-5-yl]phenyl]benzamide is sourced from PubChem (CID 139115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).