1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate

C127H100N12O2Zn2 — CID 139141342

About 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate

1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate (PubChem CID 139141342) has the molecular formula C127H100N12O2Zn2 and a molecular weight of 1957.06 g/mol. Its IUPAC name is 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate.

Molecular Properties

• Compound Name: 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate
• PubChem CID: 139141342
• Molecular Formula: C127H100N12O2Zn2
• Molecular Weight: 1957.06 g/mol
• Exact Mass: 1952.67
• IUPAC Name: 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate
• SMILES: Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O.O=C(Nc1cccnc1)Nc1cccnc1.[Zn].[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
• InChI: InChI=1S/2C44H28N4.C11H10N4O.4C7H8.H2O.2Zn/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;16-11(14-9-3-1-5-12-7-9)15-10-4-2-6-13-8-10;4*1-7-5-3-2-4-6-7;;;/h2*1-28H;1-8H,(H2,14,15,16);4*2-6H,1H3;1H2
• InChIKey: MILOTZSUFKCEGU-UHFFFAOYSA-N
• XLogP: 25.08
• TPSA: 211.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1957.06
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate?

The IUPAC name of 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate (CID 139141342) is 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate.

What is the SMILES notation for 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate?

The canonical SMILES for 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.O.O=C(Nc1cccnc1)Nc1cccnc1.[Zn].[Zn].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.

What is the InChIKey of 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate?

The InChIKey is MILOTZSUFKCEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28N4.C11H10N4O.4C7H8.H2O.2Zn/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;16-11(14-9-3-1-5-12-7-9)15-10-4-2-6-13-8-10;4*1-7-5-3-2-4-6-7;;;/h2*1-28H;1-8H,(H2,14,15,16);4*2-6H,1H3;1H2;;.

What are the key properties of 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate?

1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate has a molecular weight of 1957.06 g/mol, XLogP of 25.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dipyridin-3-ylurea;bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);toluene;zinc;hydrate is sourced from PubChem (CID 139141342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).