1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C71H67N5O6 — CID 157351834

About 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 157351834) has the molecular formula C71H67N5O6 and a molecular weight of 1086.35 g/mol. Its IUPAC name is 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

• Compound Name: 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• PubChem CID: 157351834
• Molecular Formula: C71H67N5O6
• Molecular Weight: 1086.35 g/mol
• Exact Mass: 1085.51
• IUPAC Name: 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• SMILES: CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.[C-]#[N+]c1c2c3c(c(Nc4ccccc4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C37H33N3O3.C34H34N2O3/c1-36(2,3)21-37(4,5)22-16-18-24(19-17-22)43-28-20-27(39-23-12-8-7-9-13-23)30-31-29(33(38-6)35(42)40-32(28)31)25-14-10-11-15-26(25)34(30)41;1-33(2,3)20-34(4,5)21-15-17-23(18-16-21)39-27-19-26(36-22-11-7-6-8-12-22)28-29(30(27)35)32(38)25-14-10-9-13-24(25)31(28)37/h7-20,39H,21H2,1-5H3,(H,40,42);6-19,36H,20,35H2,1-5H3
• InChIKey: BHPXKHYPBYBYQM-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 156.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.35
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The IUPAC name of 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 157351834) is 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

What is the SMILES notation for 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The canonical SMILES for 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is CC(C)(C)CC(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.[C-]#[N+]c1c2c3c(c(Nc4ccccc4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The InChIKey is BHPXKHYPBYBYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O3.C34H34N2O3/c1-36(2,3)21-37(4,5)22-16-18-24(19-17-22)43-28-20-27(39-23-12-8-7-9-13-23)30-31-29(33(38-6)35(42)40-32(28)31)25-14-10-11-15-26(25)34(30)41;1-33(2,3)20-34(4,5)21-15-17-23(18-16-21)39-27-19-26(36-22-11-7-6-8-12-22)28-29(30(27)35)32(38)25-14-10-9-13-24(25)31(28)37/h7-20,39H,21H2,1-5H3,(H,40,42);6-19,36H,20,35H2,1-5H3.

What are the key properties of 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 1086.35 g/mol, XLogP of 17.83, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-anilino-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione;10-anilino-16-isocyano-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 157351834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).