2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

C50H31N9O2 — CID 136738928

About 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (PubChem CID 136738928) has the molecular formula C50H31N9O2 and a molecular weight of 789.86 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
• PubChem CID: 136738928
• Molecular Formula: C50H31N9O2
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.26
• IUPAC Name: 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
• SMILES: N#CC(C#N)[C@H]1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3[N+](=O)[O-])[C@@H]1C(C#N)C#N
• InChI: InChI=1S/C50H31N9O2/c51-26-34(27-52)46-47(35(28-53)29-54)50-45(33-19-11-4-12-20-33)39-24-23-37(56-39)43(31-15-7-2-8-16-31)48-41(59(60)61)25-40(57-48)42(30-13-5-1-6-14-30)36-21-22-38(55-36)44(49(46)58-50)32-17-9-3-10-18-32/h1-25,34-35,46-47,55-56H/b42-36-,42-40-,43-37-,44-38-,45-39-,48-43-,49-44-,50-45-/t46-,47-/m1/s1
• InChIKey: NQCCGVUSHLRVEX-FBFFIUBTSA-N
• XLogP: 10.95
• TPSA: 195.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?

The IUPAC name of 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (CID 136738928) is 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.

What is the SMILES notation for 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?

The canonical SMILES for 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is N#CC(C#N)[C@H]1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3[N+](=O)[O-])[C@@H]1C(C#N)C#N.

What is the InChIKey of 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?

The InChIKey is NQCCGVUSHLRVEX-FBFFIUBTSA-N. The full InChI is InChI=1S/C50H31N9O2/c51-26-34(27-52)46-47(35(28-53)29-54)50-45(33-19-11-4-12-20-33)39-24-23-37(56-39)43(31-15-7-2-8-16-31)48-41(59(60)61)25-40(57-48)42(30-13-5-1-6-14-30)36-21-22-38(55-36)44(49(46)58-50)32-17-9-3-10-18-32/h1-25,34-35,46-47,55-56H/b42-36-,42-40-,43-37-,44-38-,45-39-,48-43-,49-44-,50-45-/t46-,47-/m1/s1.

What are the key properties of 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?

2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile has a molecular weight of 789.86 g/mol, XLogP of 10.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-3-(dicyanomethyl)-13-nitro-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is sourced from PubChem (CID 136738928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).