2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile

C92H64N12O8 — CID 102360241

About 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile

2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile (PubChem CID 102360241) has the molecular formula C92H64N12O8 and a molecular weight of 1465.60 g/mol. Its IUPAC name is 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
• PubChem CID: 102360241
• Molecular Formula: C92H64N12O8
• Molecular Weight: 1465.60 g/mol
• Exact Mass: 1464.50
• IUPAC Name: 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile
• SMILES: COc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4cc(OC)cc(OC)c4)c4nc(c(-c5ccc(C#Cc6ccc(-c7c8nc(c(=C(C#N)C#N)c9ccc([nH]9)c(-c9cc(OC)cc(OC)c9)c9nc(c(=C(C#N)C#N)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C92H64N12O8/c1-105-61-35-55(36-62(43-61)106-2)87-73-23-19-69(97-73)85(70-20-24-74(98-70)88(56-37-63(107-3)44-64(38-56)108-4)76-26-28-78(102-76)89(77-27-25-75(87)101-77)57-39-65(109-5)45-66(40-57)110-6)53-15-11-51(12-16-53)9-10-52-13-17-54(18-14-52)86-71-21-31-81(99-71)91(59(47-93)48-94)83-33-29-79(103-83)90(58-41-67(111-7)46-68(42-58)112-8)80-30-34-84(104-80)92(60(49-95)50-96)82-32-22-72(86)100-82/h11-46,97,99,102,104H,1-8H3/b85-69-,85-70-,86-72-,87-73-,87-75-,88-74-,88-76-,89-77-,89-78-,90-79-
• InChIKey: YJWUPYZDEHEOSI-OHJLMCAPSA-N
• XLogP: 17.49
• TPSA: 283.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.60
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?

The IUPAC name of 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile (CID 102360241) is 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile.

What is the SMILES notation for 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?

The canonical SMILES for 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile is COc1cc(OC)cc(-c2c3nc(c(-c4cc(OC)cc(OC)c4)c4ccc([nH]4)c(-c4cc(OC)cc(OC)c4)c4nc(c(-c5ccc(C#Cc6ccc(-c7c8nc(c(=C(C#N)C#N)c9ccc([nH]9)c(-c9cc(OC)cc(OC)c9)c9nc(c(=C(C#N)C#N)c%10ccc7[nH]%10)C=C9)C=C8)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?

The InChIKey is YJWUPYZDEHEOSI-OHJLMCAPSA-N. The full InChI is InChI=1S/C92H64N12O8/c1-105-61-35-55(36-62(43-61)106-2)87-73-23-19-69(97-73)85(70-20-24-74(98-70)88(56-37-63(107-3)44-64(38-56)108-4)76-26-28-78(102-76)89(77-27-25-75(87)101-77)57-39-65(109-5)45-66(40-57)110-6)53-15-11-51(12-16-53)9-10-52-13-17-54(18-14-52)86-71-21-31-81(99-71)91(59(47-93)48-94)83-33-29-79(103-83)90(58-41-67(111-7)46-68(42-58)112-8)80-30-34-84(104-80)92(60(49-95)50-96)82-32-22-72(86)100-82/h11-46,97,99,102,104H,1-8H3/b85-69-,85-70-,86-72-,87-73-,87-75-,88-74-,88-76-,89-77-,89-78-,90-79-.

What are the key properties of 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile?

2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile has a molecular weight of 1465.60 g/mol, XLogP of 17.49, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-(dicyanomethylidene)-20-(3,5-dimethoxyphenyl)-10-[4-[2-[4-[10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-ylidene]propanedinitrile is sourced from PubChem (CID 102360241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).