4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane

C30H35N3O4 — CID 158072742

About 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane

4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane (PubChem CID 158072742) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane.

Molecular Properties

• Compound Name: 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
• PubChem CID: 158072742
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
• SMILES: CC.CC.CC(C)C.Nc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C22H13N3O4.C4H10.2C2H6/c23-17-13-14(20(27)12-9-5-4-8-11(12)19(13)26)18(24)16-15(17)21(28)25(22(16)29)10-6-2-1-3-7-10;1-4(2)3;2*1-2/h1-9H,23-24H2;4H,1-3H3;2*1-2H3
• InChIKey: FLZVOVRFFDGBEW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane?

The IUPAC name of 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane (CID 158072742) is 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane.

What is the SMILES notation for 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane?

The canonical SMILES for 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane is CC.CC.CC(C)C.Nc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane?

The InChIKey is FLZVOVRFFDGBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O4.C4H10.2C2H6/c23-17-13-14(20(27)12-9-5-4-8-11(12)19(13)26)18(24)16-15(17)21(28)25(22(16)29)10-6-2-1-3-7-10;1-4(2)3;2*1-2/h1-9H,23-24H2;4H,1-3H3;2*1-2H3.

What are the key properties of 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane?

4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane has a molecular weight of 501.63 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane is sourced from PubChem (CID 158072742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).