samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)

C142H124B2N20Sm2-2 — CID 139073746

About samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)

samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide) (PubChem CID 139073746) has the molecular formula C142H124B2N20Sm2-2 and a molecular weight of 2433.04 g/mol. Its IUPAC name is samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide).

Molecular Properties

• Compound Name: samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)
• PubChem CID: 139073746
• Molecular Formula: C142H124B2N20Sm2-2
• Molecular Weight: 2433.04 g/mol
• Exact Mass: 2434.89
• IUPAC Name: samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)
• SMILES: Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Sm].[Sm].c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1
• InChI: InChI=1S/2C48H36N4.2C9H10BN6.4C7H8.2Sm/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;4*1-7-5-3-2-4-6-7;;/h2*5-28H,1-4H3;2*1-10H;4*2-6H,1H3;;/q;;2*-1
• InChIKey: ZOLKHWKSKFSFOI-UHFFFAOYSA-N
• XLogP: 26.13
• TPSA: 219.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.04
LogP ≤ 5	26.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)?

The IUPAC name of samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide) (CID 139073746) is samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide).

What is the SMILES notation for samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)?

The canonical SMILES for samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide) is Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[Sm].[Sm].c1cnn([BH-](n2cccn2)n2cccn2)c1.c1cnn([BH-](n2cccn2)n2cccn2)c1.

What is the InChIKey of samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)?

The InChIKey is ZOLKHWKSKFSFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H36N4.2C9H10BN6.4C7H8.2Sm/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;4*1-7-5-3-2-4-6-7;;/h2*5-28H,1-4H3;2*1-10H;4*2-6H,1H3;;/q;;2*-1;;;;;;.

What are the key properties of samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide)?

samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide) has a molecular weight of 2433.04 g/mol, XLogP of 26.13, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for samarium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;bis(tri(pyrazol-1-yl)boranuide) is sourced from PubChem (CID 139073746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).