3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene

C58H42 — CID 159143785

About 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene

3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene (PubChem CID 159143785) has the molecular formula C58H42 and a molecular weight of 738.97 g/mol. Its IUPAC name is 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene.

Molecular Properties

• Compound Name: 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
• PubChem CID: 159143785
• Molecular Formula: C58H42
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.33
• IUPAC Name: 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)-c3cc5ccccc5cc3C4(C)C)ccc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C58H42/c1-57(2)51-29-26-38(31-49(51)50-30-36-15-5-6-16-37(36)32-54(50)57)39-24-27-42-43-28-25-40(34-53(43)58(3,4)52(42)33-39)55-45-19-9-11-21-47(45)56(48-22-12-10-20-46(48)55)44-23-13-17-35-14-7-8-18-41(35)44/h5-34H,1-4H3
• InChIKey: MPDZNDUSHZOUID-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	15.91
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 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene?

The IUPAC name of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene (CID 159143785) is 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene.

What is the SMILES notation for 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene?

The canonical SMILES for 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene is CC1(C)c2cc(-c3ccc4c(c3)-c3cc5ccccc5cc3C4(C)C)ccc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene?

The InChIKey is MPDZNDUSHZOUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42/c1-57(2)51-29-26-38(31-49(51)50-30-36-15-5-6-16-37(36)32-54(50)57)39-24-27-42-43-28-25-40(34-53(43)58(3,4)52(42)33-39)55-45-19-9-11-21-47(45)56(48-22-12-10-20-46(48)55)44-23-13-17-35-14-7-8-18-41(35)44/h5-34H,1-4H3.

What are the key properties of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene?

3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene has a molecular weight of 738.97 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene is sourced from PubChem (CID 159143785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).