5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid

C74H44O16 — CID 132571494

About 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid

5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 132571494) has the molecular formula C74H44O16 and a molecular weight of 1189.15 g/mol. Its IUPAC name is 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 132571494
• Molecular Formula: C74H44O16
• Molecular Weight: 1189.15 g/mol
• Exact Mass: 1188.26
• IUPAC Name: 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc4cc5cc6cc(-c7ccc(-c8cc(C(=O)O)cc(C(=O)O)c8)cc7)c(-c7ccc(-c8cc(C(=O)O)cc(C(=O)O)c8)cc7)cc6cc5cc4cc3-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1
• InChI: InChI=1S/C74H44O16/c75-67(76)55-21-45(22-56(29-55)68(77)78)37-1-9-41(10-2-37)63-33-51-17-49-19-53-35-65(43-13-5-39(6-14-43)47-25-59(71(83)84)31-60(26-47)72(85)86)66(44-15-7-40(8-16-44)48-27-61(73(87)88)32-62(28-48)74(89)90)36-54(53)20-50(49)18-52(51)34-64(63)42-11-3-38(4-12-42)46-23-57(69(79)80)30-58(24-46)70(81)82/h1-36H,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)
• InChIKey: OWEDNSSTYPOCEC-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 298.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.15
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid (CID 132571494) is 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc4cc5cc6cc(-c7ccc(-c8cc(C(=O)O)cc(C(=O)O)c8)cc7)c(-c7ccc(-c8cc(C(=O)O)cc(C(=O)O)c8)cc7)cc6cc5cc4cc3-c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1.

What is the InChIKey of 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is OWEDNSSTYPOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44O16/c75-67(76)55-21-45(22-56(29-55)68(77)78)37-1-9-41(10-2-37)63-33-51-17-49-19-53-35-65(43-13-5-39(6-14-43)47-25-59(71(83)84)31-60(26-47)72(85)86)66(44-15-7-40(8-16-44)48-27-61(73(87)88)32-62(28-48)74(89)90)36-54(53)20-50(49)18-52(51)34-64(63)42-11-3-38(4-12-42)46-23-57(69(79)80)30-58(24-46)70(81)82/h1-36H,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90).

What are the key properties of 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid?

5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1189.15 g/mol, XLogP of 16.07, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 132571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).