7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine

C67H47N — CID 59183754

About 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine

7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine (PubChem CID 59183754) has the molecular formula C67H47N and a molecular weight of 866.12 g/mol. Its IUPAC name is 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine.

Molecular Properties

• Compound Name: 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine
• PubChem CID: 59183754
• Molecular Formula: C67H47N
• Molecular Weight: 866.12 g/mol
• Exact Mass: 865.37
• IUPAC Name: 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6ccc7cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc7c6)c6c5cnc5ccccc56)ccc4c3)cc21
• InChI: InChI=1S/C67H47N/c1-66(2)58-18-10-7-13-50(58)52-31-29-46(37-60(52)66)42-21-23-44-35-48(27-25-40(44)33-42)63-54-15-5-6-16-55(54)64(65-56-17-9-12-20-62(56)68-39-57(63)65)49-28-26-41-34-43(22-24-45(41)36-49)47-30-32-53-51-14-8-11-19-59(51)67(3,4)61(53)38-47/h5-39H,1-4H3
• InChIKey: OUQJKGZJLLIXOY-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.12
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine?

The IUPAC name of 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine (CID 59183754) is 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine.

What is the SMILES notation for 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine?

The canonical SMILES for 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine is CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6ccc7cc(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc7c6)c6c5cnc5ccccc56)ccc4c3)cc21.

What is the InChIKey of 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine?

The InChIKey is OUQJKGZJLLIXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N/c1-66(2)58-18-10-7-13-50(58)52-31-29-46(37-60(52)66)42-21-23-44-35-48(27-25-40(44)33-42)63-54-15-5-6-16-55(54)64(65-56-17-9-12-20-62(56)68-39-57(63)65)49-28-26-41-34-43(22-24-45(41)36-49)47-30-32-53-51-14-8-11-19-59(51)67(3,4)61(53)38-47/h5-39H,1-4H3.

What are the key properties of 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine?

7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine has a molecular weight of 866.12 g/mol, XLogP of 18.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine is sourced from PubChem (CID 59183754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).