2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene

C87H88 — CID 160842443

About 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene

2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene (PubChem CID 160842443) has the molecular formula C87H88 and a molecular weight of 1133.66 g/mol. Its IUPAC name is 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene.

Molecular Properties

• Compound Name: 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene
• PubChem CID: 160842443
• Molecular Formula: C87H88
• Molecular Weight: 1133.66 g/mol
• Exact Mass: 1132.69
• IUPAC Name: 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3ccc4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.Cc1cc(C)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cc(C)cc(C)c4)ccc2-3)c1
• InChI: InChI=1S/C56H58.C31H30/c1-53(2,3)39-21-13-35(14-22-39)47-33-48(36-15-23-40(24-16-36)54(4,5)6)44-31-32-46-50(38-19-27-42(28-20-38)56(10,11)12)34-49(45-30-29-43(47)51(44)52(45)46)37-17-25-41(26-18-37)55(7,8)9;1-19-11-20(2)14-25(13-19)23-7-9-27-28-10-8-24(26-15-21(3)12-22(4)16-26)18-30(28)31(5,6)29(27)17-23/h13-34H,1-12H3;7-18H,1-6H3
• InChIKey: SIEYNNRPMUPUCV-UHFFFAOYSA-N
• XLogP: 25.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.66
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene?

The IUPAC name of 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene (CID 160842443) is 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene.

What is the SMILES notation for 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene?

The canonical SMILES for 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)c3ccc4c(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.Cc1cc(C)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4cc(C)cc(C)c4)ccc2-3)c1.

What is the InChIKey of 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene?

The InChIKey is SIEYNNRPMUPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58.C31H30/c1-53(2,3)39-21-13-35(14-22-39)47-33-48(36-15-23-40(24-16-36)54(4,5)6)44-31-32-46-50(38-19-27-42(28-20-38)56(10,11)12)34-49(45-30-29-43(47)51(44)52(45)46)37-17-25-41(26-18-37)55(7,8)9;1-19-11-20(2)14-25(13-19)23-7-9-27-28-10-8-24(26-15-21(3)12-22(4)16-26)18-30(28)31(5,6)29(27)17-23/h13-34H,1-12H3;7-18H,1-6H3.

What are the key properties of 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene?

2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene has a molecular weight of 1133.66 g/mol, XLogP of 25.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene is sourced from PubChem (CID 160842443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).