3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole

C53H39N — CID 58175245

About 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole

3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole (PubChem CID 58175245) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole.

Molecular Properties

• Compound Name: 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole
• PubChem CID: 58175245
• Molecular Formula: C53H39N
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.31
• IUPAC Name: 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole
• SMILES: Cc1c(C)n(-c2ccc(-c3ccc4ccccc4c3)c3ccccc23)c2cc3ccc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc4c3cc12
• InChI: InChI=1S/C53H39N/c1-32-33(2)54(51-26-25-41(43-13-7-8-15-46(43)51)38-18-17-34-11-5-6-12-35(34)27-38)52-30-40-20-19-39-28-36(21-23-42(39)48(40)31-47(32)52)37-22-24-45-44-14-9-10-16-49(44)53(3,4)50(45)29-37/h5-31H,1-4H3
• InChIKey: PQZJGIGZJZSUMN-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole?

The IUPAC name of 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole (CID 58175245) is 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole.

What is the SMILES notation for 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole?

The canonical SMILES for 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole is Cc1c(C)n(-c2ccc(-c3ccc4ccccc4c3)c3ccccc23)c2cc3ccc4cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc4c3cc12.

What is the InChIKey of 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole?

The InChIKey is PQZJGIGZJZSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-32-33(2)54(51-26-25-41(43-13-7-8-15-46(43)51)38-18-17-34-11-5-6-12-35(34)27-38)52-30-40-20-19-39-28-36(21-23-42(39)48(40)31-47(32)52)37-22-24-45-44-14-9-10-16-49(44)53(3,4)50(45)29-37/h5-31H,1-4H3.

What are the key properties of 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole?

3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole has a molecular weight of 689.90 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,9-dimethylfluoren-2-yl)-9,10-dimethyl-8-(4-naphthalen-2-ylnaphthalen-1-yl)naphtho[1,2-f]indole is sourced from PubChem (CID 58175245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).