4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline

C108H82N8 — CID 101412411

About 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline

4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline (PubChem CID 101412411) has the molecular formula C108H82N8 and a molecular weight of 1491.90 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline
• PubChem CID: 101412411
• Molecular Formula: C108H82N8
• Molecular Weight: 1491.90 g/mol
• Exact Mass: 1490.67
• IUPAC Name: 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(C#Cc3c4nc(c(C#Cc5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5ccc([nH]5)c(C#Cc5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5nc(c(C#Cc6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
• InChI: InChI=1S/C108H82N8/c1-73-9-37-85(38-10-73)113(86-39-11-74(2)12-40-86)93-53-25-81(26-54-93)33-61-97-101-65-67-103(109-101)98(62-34-82-27-55-94(56-28-82)114(87-41-13-75(3)14-42-87)88-43-15-76(4)16-44-88)105-69-71-107(111-105)100(64-36-84-31-59-96(60-32-84)116(91-49-21-79(7)22-50-91)92-51-23-80(8)24-52-92)108-72-70-106(112-108)99(104-68-66-102(97)110-104)63-35-83-29-57-95(58-30-83)115(89-45-17-77(5)18-46-89)90-47-19-78(6)20-48-90/h9-32,37-60,65-72,109,112H,1-8H3/b101-97-,102-97-,103-98-,104-99-,105-98-,106-99-,107-100-,108-100-
• InChIKey: HZXCIXCFZQMLNH-INTYCQEPSA-N
• XLogP: 26.60
• TPSA: 70.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1491.90
LogP ≤ 5	26.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline?

The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline (CID 101412411) is 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline.

What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline?

The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(C#Cc3c4nc(c(C#Cc5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5ccc([nH]5)c(C#Cc5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c5nc(c(C#Cc6ccc(N(c7ccc(C)cc7)c7ccc(C)cc7)cc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.

What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline?

The InChIKey is HZXCIXCFZQMLNH-INTYCQEPSA-N. The full InChI is InChI=1S/C108H82N8/c1-73-9-37-85(38-10-73)113(86-39-11-74(2)12-40-86)93-53-25-81(26-54-93)33-61-97-101-65-67-103(109-101)98(62-34-82-27-55-94(56-28-82)114(87-41-13-75(3)14-42-87)88-43-15-76(4)16-44-88)105-69-71-107(111-105)100(64-36-84-31-59-96(60-32-84)116(91-49-21-79(7)22-50-91)92-51-23-80(8)24-52-92)108-72-70-106(112-108)99(104-68-66-102(97)110-104)63-35-83-29-57-95(58-30-83)115(89-45-17-77(5)18-46-89)90-47-19-78(6)20-48-90/h9-32,37-60,65-72,109,112H,1-8H3/b101-97-,102-97-,103-98-,104-99-,105-98-,106-99-,107-100-,108-100-.

What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline?

4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline has a molecular weight of 1491.90 g/mol, XLogP of 26.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline is sourced from PubChem (CID 101412411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).