7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene

C53H36 — CID 90769656

About 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene

7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene (PubChem CID 90769656) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene
• PubChem CID: 90769656
• Molecular Formula: C53H36
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.28
• IUPAC Name: 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc13)c1ccccc21
• InChI: InChI=1S/C53H36/c1-53(2)48-27-15-14-26-44(48)52-40-23-11-10-22-39(40)47(32-49(52)53)51-42-25-13-12-24-41(42)50(33-16-4-3-5-17-33)43-29-28-35(31-46(43)51)45-30-34-18-6-7-19-36(34)37-20-8-9-21-38(37)45/h3-32H,1-2H3
• InChIKey: KKFPOMQIROZEGV-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene?

The IUPAC name of 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene (CID 90769656) is 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene.

What is the SMILES notation for 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene?

The canonical SMILES for 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc13)c1ccccc21.

What is the InChIKey of 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene?

The InChIKey is KKFPOMQIROZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)48-27-15-14-26-44(48)52-40-23-11-10-22-39(40)47(32-49(52)53)51-42-25-13-12-24-41(42)50(33-16-4-3-5-17-33)43-29-28-35(31-46(43)51)45-30-34-18-6-7-19-36(34)37-20-8-9-21-38(37)45/h3-32H,1-2H3.

What are the key properties of 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene?

7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene has a molecular weight of 672.87 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-(2-phenanthren-9-yl-10-phenylanthracen-9-yl)benzo[c]fluorene is sourced from PubChem (CID 90769656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).