2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline

C53H45N — CID 140780616

About 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline

2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline (PubChem CID 140780616) has the molecular formula C53H45N and a molecular weight of 695.95 g/mol. Its IUPAC name is 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline.

Molecular Properties

• Compound Name: 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline
• PubChem CID: 140780616
• Molecular Formula: C53H45N
• Molecular Weight: 695.95 g/mol
• Exact Mass: 695.36
• IUPAC Name: 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline
• SMILES: CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(-c6cc7c(ccc8ccccc87)cn6)cc5)ccc3-4)cc21
• InChI: InChI=1S/C53H45N/c1-5-52(6-2)47-16-12-11-15-42(47)43-27-24-38(30-48(43)52)39-25-28-45-44-26-23-37(29-49(44)53(7-3,8-4)50(45)31-39)34-17-20-36(21-18-34)51-32-46-40(33-54-51)22-19-35-13-9-10-14-41(35)46/h9-33H,5-8H2,1-4H3
• InChIKey: ZMHIENVEBHGOGB-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.95
LogP ≤ 5	14.56
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 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline?

The IUPAC name of 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline (CID 140780616) is 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline.

What is the SMILES notation for 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline?

The canonical SMILES for 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline is CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc(-c6cc7c(ccc8ccccc87)cn6)cc5)ccc3-4)cc21.

What is the InChIKey of 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline?

The InChIKey is ZMHIENVEBHGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N/c1-5-52(6-2)47-16-12-11-15-42(47)43-27-24-38(30-48(43)52)39-25-28-45-44-26-23-37(29-49(44)53(7-3,8-4)50(45)31-39)34-17-20-36(21-18-34)51-32-46-40(33-54-51)22-19-35-13-9-10-14-41(35)46/h9-33H,5-8H2,1-4H3.

What are the key properties of 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline?

2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline has a molecular weight of 695.95 g/mol, XLogP of 14.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]phenyl]benzo[f]isoquinoline is sourced from PubChem (CID 140780616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).