9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene

C52H40O — CID 20821931

About 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene

9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene (PubChem CID 20821931) has the molecular formula C52H40O and a molecular weight of 680.89 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene.

Molecular Properties

• Compound Name: 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene
• PubChem CID: 20821931
• Molecular Formula: C52H40O
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.31
• IUPAC Name: 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene
• SMILES: CC(C)Oc1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)c3ccccc23)cc1
• InChI: InChI=1S/C52H40O/c1-32(2)53-35-28-25-33(26-29-35)48-38-16-5-9-20-42(38)50(43-21-10-6-17-39(43)48)51-44-22-11-7-18-40(44)49(41-19-8-12-23-45(41)51)34-27-30-37-36-15-13-14-24-46(36)52(3,4)47(37)31-34/h5-32H,1-4H3
• InChIKey: DDGGGMYQTGWFID-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene?

The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene (CID 20821931) is 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene.

What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene?

The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene is CC(C)Oc1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)c3ccccc23)cc1.

What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene?

The InChIKey is DDGGGMYQTGWFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40O/c1-32(2)53-35-28-25-33(26-29-35)48-38-16-5-9-20-42(38)50(43-21-10-6-17-39(43)48)51-44-22-11-7-18-40(44)49(41-19-8-12-23-45(41)51)34-27-30-37-36-15-13-14-24-46(36)52(3,4)47(37)31-34/h5-32H,1-4H3.

What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene?

9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene has a molecular weight of 680.89 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(4-propan-2-yloxyphenyl)anthracen-9-yl]anthracene is sourced from PubChem (CID 20821931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).