4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid

C51H24N12O3S — CID 158436114

About 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid

4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid (PubChem CID 158436114) has the molecular formula C51H24N12O3S and a molecular weight of 884.90 g/mol. Its IUPAC name is 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid
• PubChem CID: 158436114
• Molecular Formula: C51H24N12O3S
• Molecular Weight: 884.90 g/mol
• Exact Mass: 884.18
• IUPAC Name: 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid
• SMILES: [C-]#[N+]c1ccc(-c2nc3c(c4nc(-c5ccc(C#N)cc5C#N)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C#N)cc5[N+]#[C-])n(-c5ccccc5)c34)n2-c2ccccc2)c(C#N)c1
• InChI: InChI=1S/C51H24N12O3S/c1-56-34-15-22-40(33(25-34)29-55)50-59-43-46(61(50)35-9-5-3-6-10-35)44-48(45-47(43)62(36-11-7-4-8-12-36)51(60-45)41-21-14-31(27-53)24-42(41)57-2)63(37-16-18-38(19-17-37)67(64,65)66)49(58-44)39-20-13-30(26-52)23-32(39)28-54/h3-25H,(H,64,65,66)
• InChIKey: JUQADVRKNLKCOU-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 211.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.90
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid?

The IUPAC name of 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid (CID 158436114) is 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid?

The canonical SMILES for 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid is [C-]#[N+]c1ccc(-c2nc3c(c4nc(-c5ccc(C#N)cc5C#N)n(-c5ccc(S(=O)(=O)O)cc5)c4c4nc(-c5ccc(C#N)cc5[N+]#[C-])n(-c5ccccc5)c34)n2-c2ccccc2)c(C#N)c1.

What is the InChIKey of 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid?

The InChIKey is JUQADVRKNLKCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24N12O3S/c1-56-34-15-22-40(33(25-34)29-55)50-59-43-46(61(50)35-9-5-3-6-10-35)44-48(45-47(43)62(36-11-7-4-8-12-36)51(60-45)41-21-14-31(27-53)24-42(41)57-2)63(37-16-18-38(19-17-37)67(64,65)66)49(58-44)39-20-13-30(26-52)23-32(39)28-54/h3-25H,(H,64,65,66).

What are the key properties of 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid?

4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid has a molecular weight of 884.90 g/mol, XLogP of 10.54, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(2-cyano-4-isocyanophenyl)-14-(4-cyano-2-isocyanophenyl)-4-(2,4-dicyanophenyl)-8,13-diphenyl-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaen-3-yl]benzenesulfonic acid is sourced from PubChem (CID 158436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).