4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline

C104H90N6O12 — CID 139045192

About 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline

4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 139045192) has the molecular formula C104H90N6O12 and a molecular weight of 1615.89 g/mol. Its IUPAC name is 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline
• PubChem CID: 139045192
• Molecular Formula: C104H90N6O12
• Molecular Weight: 1615.89 g/mol
• Exact Mass: 1614.66
• IUPAC Name: 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline
• SMILES: COc1ccc(N(c2ccc(C#Cc3c(OC)c(OC)c(C#Cc4cc(C)c(-c5ccc(-c6ccccn6)nc5)cc4C)c(OC)c3OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(C#Cc3c(OC)c(OC)c(C#Cc4cc(C)c(-c5ccc(-c6ccccn6)nc5)cc4C)c(OC)c3OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/2C52H45N3O6/c2*1-34-32-46(38-16-29-48(54-33-38)47-11-9-10-30-53-47)35(2)31-37(34)15-28-45-51(60-7)49(58-5)44(50(59-6)52(45)61-8)27-14-36-12-17-39(18-13-36)55(40-19-23-42(56-3)24-20-40)41-21-25-43(57-4)26-22-41/h2*9-13,16-26,29-33H,1-8H3
• InChIKey: GZBXBNMFMGWOEX-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 168.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.89
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline?

The IUPAC name of 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline (CID 139045192) is 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline.

What is the SMILES notation for 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline?

The canonical SMILES for 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(C#Cc3c(OC)c(OC)c(C#Cc4cc(C)c(-c5ccc(-c6ccccn6)nc5)cc4C)c(OC)c3OC)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(C#Cc3c(OC)c(OC)c(C#Cc4cc(C)c(-c5ccc(-c6ccccn6)nc5)cc4C)c(OC)c3OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline?

The InChIKey is GZBXBNMFMGWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H45N3O6/c2*1-34-32-46(38-16-29-48(54-33-38)47-11-9-10-30-53-47)35(2)31-37(34)15-28-45-51(60-7)49(58-5)44(50(59-6)52(45)61-8)27-14-36-12-17-39(18-13-36)55(40-19-23-42(56-3)24-20-40)41-21-25-43(57-4)26-22-41/h2*9-13,16-26,29-33H,1-8H3.

What are the key properties of 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline?

4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 1615.89 g/mol, XLogP of 21.50, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[2,5-dimethyl-4-(6-pyridin-2-yl-3-pyridinyl)phenyl]ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 139045192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).