bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one

C125H90F12Fe2N16O3 — CID 139129727

About bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one

bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one (PubChem CID 139129727) has the molecular formula C125H90F12Fe2N16O3 and a molecular weight of 2203.87 g/mol. Its IUPAC name is bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one.

Molecular Properties

• Compound Name: bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one
• PubChem CID: 139129727
• Molecular Formula: C125H90F12Fe2N16O3
• Molecular Weight: 2203.87 g/mol
• Exact Mass: 2202.59
• IUPAC Name: bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one
• SMILES: CC(C)=O.O=C(CCN(CCc1ccccn1)CCc1ccccn1)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.O=C(CCN(CCc1ccccn1)CCc1ccccn1)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Fe].[Fe]
• InChI: InChI=1S/2C61H42F6N8O.C3H6O.2Fe/c2*62-39-13-7-14-40(63)56(39)59-48-22-20-46(70-48)55(38-12-1-2-19-45(38)74-54(76)30-35-75(33-28-36-10-3-5-31-68-36)34-29-37-11-4-6-32-69-37)47-21-23-49(71-47)60(57-41(64)15-8-16-42(57)65)51-25-27-53(73-51)61(52-26-24-50(59)72-52)58-43(66)17-9-18-44(58)67;1-3(2)4;;/h2*1-27,31-32H,28-30,33-35H2,(H,74,76);1-2H3
• InChIKey: FIFQAEHBRKLQQR-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 246.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2203.87
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one?

The IUPAC name of bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one (CID 139129727) is bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one.

What is the SMILES notation for bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one?

The canonical SMILES for bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one is CC(C)=O.O=C(CCN(CCc1ccccn1)CCc1ccccn1)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.O=C(CCN(CCc1ccccn1)CCc1ccccn1)Nc1ccccc1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Fe].[Fe].

What is the InChIKey of bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one?

The InChIKey is FIFQAEHBRKLQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C61H42F6N8O.C3H6O.2Fe/c2*62-39-13-7-14-40(63)56(39)59-48-22-20-46(70-48)55(38-12-1-2-19-45(38)74-54(76)30-35-75(33-28-36-10-3-5-31-68-36)34-29-37-11-4-6-32-69-37)47-21-23-49(71-47)60(57-41(64)15-8-16-42(57)65)51-25-27-53(73-51)61(52-26-24-50(59)72-52)58-43(66)17-9-18-44(58)67;1-3(2)4;;/h2*1-27,31-32H,28-30,33-35H2,(H,74,76);1-2H3;;.

What are the key properties of bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one?

bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one has a molecular weight of 2203.87 g/mol, XLogP of 21.88, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[bis(2-pyridin-2-ylethyl)amino]-N-[2-[10,15,20-tris(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]phenyl]propanamide);iron;propan-2-one is sourced from PubChem (CID 139129727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).