1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

C70H50 — CID 156675158

About 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene

1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (PubChem CID 156675158) has the molecular formula C70H50 and a molecular weight of 901.23 g/mol. Its IUPAC name is 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.

Molecular Properties

• Compound Name: 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
• PubChem CID: 156675158
• Molecular Formula: C70H50
• Molecular Weight: 901.23 g/mol
• Exact Mass: 900.45
• IUPAC Name: 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc5c(-c6ccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc6)cc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c6ccc3c4c56)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C70H50/c1-69(2)63-21-13-11-19-51(63)61-39-49(31-37-65(61)69)59-41-57(47-27-23-45(24-28-47)43-15-7-5-8-16-43)53-34-36-56-60(50-32-38-66-62(40-50)52-20-12-14-22-64(52)70(66,3)4)42-58(54-33-35-55(59)67(53)68(54)56)48-29-25-46(26-30-48)44-17-9-6-10-18-44/h5-42H,1-4H3/i5D,6D,7D,8D,9D,10D,15D,16D,17D,18D
• InChIKey: ADWHVLCFZMQCAE-GFOJEWNTSA-N
• XLogP: 19.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.23
LogP ≤ 5	19.20
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 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The IUPAC name of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene (CID 156675158) is 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene.

What is the SMILES notation for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The canonical SMILES for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is [2H]c1c([2H])c([2H])c(-c2ccc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc5c(-c6ccc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc6)cc(-c6ccc7c(c6)-c6ccccc6C7(C)C)c6ccc3c4c56)cc2)c([2H])c1[2H].

What is the InChIKey of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

The InChIKey is ADWHVLCFZMQCAE-GFOJEWNTSA-N. The full InChI is InChI=1S/C70H50/c1-69(2)63-21-13-11-19-51(63)61-39-49(31-37-65(61)69)59-41-57(47-27-23-45(24-28-47)43-15-7-5-8-16-43)53-34-36-56-60(50-32-38-66-62(40-50)52-20-12-14-22-64(52)70(66,3)4)42-58(54-33-35-55(59)67(53)68(54)56)48-29-25-46(26-30-48)44-17-9-6-10-18-44/h5-42H,1-4H3/i5D,6D,7D,8D,9D,10D,15D,16D,17D,18D.

What are the key properties of 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene?

1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene has a molecular weight of 901.23 g/mol, XLogP of 19.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene is sourced from PubChem (CID 156675158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).