1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid

C27H26Cl2N2O5 — CID 171150770

About 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid

1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid (PubChem CID 171150770) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid
• PubChem CID: 171150770
• Molecular Formula: C27H26Cl2N2O5
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.12
• IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid
• SMILES: Nc1c(Cl)cc(C(O)CNC2c3ccccc3CCc3ccccc32)cc1Cl.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C23H22Cl2N2O.C4H4O4/c24-19-11-16(12-20(25)22(19)26)21(28)13-27-23-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)23;5-3(6)1-2-4(7)8/h1-8,11-12,21,23,27-28H,9-10,13,26H2;1-2H,(H,5,6)(H,7,8)
• InChIKey: BGYSPUMOSIOUNO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 132.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid?

The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid (CID 171150770) is 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid.

What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid?

The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid is Nc1c(Cl)cc(C(O)CNC2c3ccccc3CCc3ccccc32)cc1Cl.O=C(O)C=CC(=O)O.

What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid?

The InChIKey is BGYSPUMOSIOUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O.C4H4O4/c24-19-11-16(12-20(25)22(19)26)21(28)13-27-23-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)23;5-3(6)1-2-4(7)8/h1-8,11-12,21,23,27-28H,9-10,13,26H2;1-2H,(H,5,6)(H,7,8).

What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid?

1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid has a molecular weight of 529.42 g/mol, XLogP of 4.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid is sourced from PubChem (CID 171150770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).