2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline

C58H42N2 — CID 70958731

About 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline

2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline (PubChem CID 70958731) has the molecular formula C58H42N2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline.

Molecular Properties

• Compound Name: 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
• PubChem CID: 70958731
• Molecular Formula: C58H42N2
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.33
• IUPAC Name: 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6ccccc6n5)cc4)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5c4n3)cc21
• InChI: InChI=1S/C58H42N2/c1-57(2)49-18-10-8-15-41(49)43-28-25-38(31-51(43)57)46-33-48-47(35-21-23-37(24-22-35)54-30-27-36-13-5-12-20-53(36)59-54)34-55(60-56(48)45-17-7-6-14-40(45)46)39-26-29-44-42-16-9-11-19-50(42)58(3,4)52(44)32-39/h5-34H,1-4H3
• InChIKey: FMSSIEJPFXEVDA-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline?

The IUPAC name of 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline (CID 70958731) is 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline.

What is the SMILES notation for 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline?

The canonical SMILES for 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc6ccccc6n5)cc4)c4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc5c4n3)cc21.

What is the InChIKey of 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline?

The InChIKey is FMSSIEJPFXEVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2/c1-57(2)49-18-10-8-15-41(49)43-28-25-38(31-51(43)57)46-33-48-47(35-21-23-37(24-22-35)54-30-27-36-13-5-12-20-53(36)59-54)34-55(60-56(48)45-17-7-6-14-40(45)46)39-26-29-44-42-16-9-11-19-50(42)58(3,4)52(44)32-39/h5-34H,1-4H3.

What are the key properties of 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline?

2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline has a molecular weight of 766.99 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(9,9-dimethylfluoren-2-yl)-4-(4-quinolin-2-ylphenyl)benzo[h]quinoline is sourced from PubChem (CID 70958731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).