5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine

C68H46N2O2 — CID 58462008

About 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine

5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine (PubChem CID 58462008) has the molecular formula C68H46N2O2 and a molecular weight of 923.13 g/mol. Its IUPAC name is 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine.

Molecular Properties

• Compound Name: 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine
• PubChem CID: 58462008
• Molecular Formula: C68H46N2O2
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.36
• IUPAC Name: 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine
• SMILES: Cc1cccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2c3ccccc3c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(C)c3)c3cc4ccccc4cc23)c1
• InChI: InChI=1S/C68H46N2O2/c1-43-15-11-19-51(39-43)69(49-35-31-45(32-36-49)53-25-13-27-59-55-21-7-9-29-63(55)71-67(53)59)65-57-23-5-6-24-58(57)66(62-42-48-18-4-3-17-47(48)41-61(62)65)70(52-20-12-16-44(2)40-52)50-37-33-46(34-38-50)54-26-14-28-60-56-22-8-10-30-64(56)72-68(54)60/h3-42H,1-2H3
• InChIKey: UMIMVUSKYYJGSH-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine?

The IUPAC name of 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine (CID 58462008) is 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine.

What is the SMILES notation for 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine?

The canonical SMILES for 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine is Cc1cccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2c3ccccc3c(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(C)c3)c3cc4ccccc4cc23)c1.

What is the InChIKey of 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine?

The InChIKey is UMIMVUSKYYJGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2O2/c1-43-15-11-19-51(39-43)69(49-35-31-45(32-36-49)53-25-13-27-59-55-21-7-9-29-63(55)71-67(53)59)65-57-23-5-6-24-58(57)66(62-42-48-18-4-3-17-47(48)41-61(62)65)70(52-20-12-16-44(2)40-52)50-37-33-46(34-38-50)54-26-14-28-60-56-22-8-10-30-64(56)72-68(54)60/h3-42H,1-2H3.

What are the key properties of 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine?

5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine has a molecular weight of 923.13 g/mol, XLogP of 19.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,12-N-bis(4-dibenzofuran-4-ylphenyl)-5-N,12-N-bis(3-methylphenyl)tetracene-5,12-diamine is sourced from PubChem (CID 58462008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).