2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene

C50H40Br4 — CID 10123974

About 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene

2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene (PubChem CID 10123974) has the molecular formula C50H40Br4 and a molecular weight of 960.49 g/mol. Its IUPAC name is 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene.

Molecular Properties

• Compound Name: 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene
• PubChem CID: 10123974
• Molecular Formula: C50H40Br4
• Molecular Weight: 960.49 g/mol
• Exact Mass: 955.99
• IUPAC Name: 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene
• SMILES: Cc1cc(C)cc(-c2c3ccc(Br)cc3c(-c3cc(C)c(Br)c(C)c3)c3c(-c4cc(C)c(Br)c(C)c4)c4ccc(Br)cc4c(-c4cc(C)cc(C)c4)c23)c1
• InChI: InChI=1S/C50H40Br4/c1-25-13-26(2)16-33(15-25)43-39-11-9-38(52)24-42(39)46(36-21-31(7)50(54)32(8)22-36)48-44(35-19-29(5)49(53)30(6)20-35)40-12-10-37(51)23-41(40)45(47(43)48)34-17-27(3)14-28(4)18-34/h9-24H,1-8H3
• InChIKey: AJWIEYKJUZWGHS-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.49
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene?

The IUPAC name of 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene (CID 10123974) is 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene.

What is the SMILES notation for 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene?

The canonical SMILES for 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene is Cc1cc(C)cc(-c2c3ccc(Br)cc3c(-c3cc(C)c(Br)c(C)c3)c3c(-c4cc(C)c(Br)c(C)c4)c4ccc(Br)cc4c(-c4cc(C)cc(C)c4)c23)c1.

What is the InChIKey of 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene?

The InChIKey is AJWIEYKJUZWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40Br4/c1-25-13-26(2)16-33(15-25)43-39-11-9-38(52)24-42(39)46(36-21-31(7)50(54)32(8)22-36)48-44(35-19-29(5)49(53)30(6)20-35)40-12-10-37(51)23-41(40)45(47(43)48)34-17-27(3)14-28(4)18-34/h9-24H,1-8H3.

What are the key properties of 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene?

2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene has a molecular weight of 960.49 g/mol, XLogP of 17.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dibromo-5,6-bis(4-bromo-3,5-dimethylphenyl)-11,12-bis(3,5-dimethylphenyl)tetracene is sourced from PubChem (CID 10123974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).