6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C30H29NO8 — CID 91348034

About 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91348034) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91348034
• Molecular Formula: C30H29NO8
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.19
• IUPAC Name: 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)c1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)CC4C(O)C23)cc1
• InChI: InChI=1S/C30H29NO8/c1-29(2,3)14-9-7-13(8-10-14)11-16-15-5-4-6-18(32)20(15)25(35)23-21(16)24(34)17-12-19(33)22(28(31)38)26(36)30(17,39)27(23)37/h4-11,17,21-24,32,34,39H,12H2,1-3H3,(H2,31,38)
• InChIKey: BTDMOLDTXJTKOB-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 172.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91348034) is 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)c1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)CC4C(O)C23)cc1.

What is the InChIKey of 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is BTDMOLDTXJTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO8/c1-29(2,3)14-9-7-13(8-10-14)11-16-15-5-4-6-18(32)20(15)25(35)23-21(16)24(34)17-12-19(33)22(28(31)38)26(36)30(17,39)27(23)37/h4-11,17,21-24,32,34,39H,12H2,1-3H3,(H2,31,38).

What are the key properties of 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?

6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91348034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).