4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole

C55H40P2 — CID 155333300

About 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole

4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole (PubChem CID 155333300) has the molecular formula C55H40P2 and a molecular weight of 762.87 g/mol. Its IUPAC name is 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole.

Molecular Properties

• Compound Name: 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole
• PubChem CID: 155333300
• Molecular Formula: C55H40P2
• Molecular Weight: 762.87 g/mol
• Exact Mass: 762.26
• IUPAC Name: 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole
• SMILES: Cp1c2ccccc2c2cccc(-c3cccc4c(-c5cccc6c5C(C)(C)c5ccccc5-6)c5cccc(-c6cccc7c8ccccc8p(C)c67)c5cc34)c21
• InChI: InChI=1S/C55H40P2/c1-55(2)48-29-8-5-16-35(48)40-23-13-28-45(52(40)55)51-38-21-11-19-33(41-24-14-26-43-36-17-6-9-30-49(36)56(3)53(41)43)46(38)32-47-34(20-12-22-39(47)51)42-25-15-27-44-37-18-7-10-31-50(37)57(4)54(42)44/h5-32H,1-4H3
• InChIKey: KJKCXEBGAFGXES-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.87
LogP ≤ 5	16.96
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 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole?

The IUPAC name of 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole (CID 155333300) is 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole.

What is the SMILES notation for 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole?

The canonical SMILES for 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole is Cp1c2ccccc2c2cccc(-c3cccc4c(-c5cccc6c5C(C)(C)c5ccccc5-6)c5cccc(-c6cccc7c8ccccc8p(C)c67)c5cc34)c21.

What is the InChIKey of 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole?

The InChIKey is KJKCXEBGAFGXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40P2/c1-55(2)48-29-8-5-16-35(48)40-23-13-28-45(52(40)55)51-38-21-11-19-33(41-24-14-26-43-36-17-6-9-30-49(36)56(3)53(41)43)46(38)32-47-34(20-12-22-39(47)51)42-25-15-27-44-37-18-7-10-31-50(37)57(4)54(42)44/h5-32H,1-4H3.

What are the key properties of 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole?

4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole has a molecular weight of 762.87 g/mol, XLogP of 16.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(9,9-dimethylfluoren-1-yl)-8-(5-methylbenzo[b]phosphindol-4-yl)anthracen-1-yl]-5-methylbenzo[b]phosphindole is sourced from PubChem (CID 155333300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).