4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide

C63H66N4O3 — CID 142414670

About 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide

4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide (PubChem CID 142414670) has the molecular formula C63H66N4O3 and a molecular weight of 927.25 g/mol. Its IUPAC name is 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 142414670
• Molecular Formula: C63H66N4O3
• Molecular Weight: 927.25 g/mol
• Exact Mass: 926.51
• IUPAC Name: 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C(=O)N(C(C)C)C(C)C)cc4)cc3)c3ccc(C#Cc4ccc(C(=O)N(C(C)C)C(C)C)cc4)cc3)cc2)cc1)C(C)C
• InChI: InChI=1S/C63H66N4O3/c1-43(2)64(44(3)4)61(68)55-31-19-49(20-32-55)13-16-52-25-37-58(38-26-52)67(59-39-27-53(28-40-59)17-14-50-21-33-56(34-22-50)62(69)65(45(5)6)46(7)8)60-41-29-54(30-42-60)18-15-51-23-35-57(36-24-51)63(70)66(47(9)10)48(11)12/h19-48H,1-12H3
• InChIKey: YSUPGOCYGUDGGY-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.25
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide (CID 142414670) is 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(C(=O)N(C(C)C)C(C)C)cc4)cc3)c3ccc(C#Cc4ccc(C(=O)N(C(C)C)C(C)C)cc4)cc3)cc2)cc1)C(C)C.

What is the InChIKey of 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide?

The InChIKey is YSUPGOCYGUDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66N4O3/c1-43(2)64(44(3)4)61(68)55-31-19-49(20-32-55)13-16-52-25-37-58(38-26-52)67(59-39-27-53(28-40-59)17-14-50-21-33-56(34-22-50)62(69)65(45(5)6)46(7)8)60-41-29-54(30-42-60)18-15-51-23-35-57(36-24-51)63(70)66(47(9)10)48(11)12/h19-48H,1-12H3.

What are the key properties of 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide?

4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide has a molecular weight of 927.25 g/mol, XLogP of 13.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]-N-[4-[2-[4-[di(propan-2-yl)carbamoyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethynyl]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 142414670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).