9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline

C52H34FN — CID 88549593

IUPAC9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline
SMILESCC1(C)c2cc(F)ccc2-c2c1cc(-c1c3ccccc3c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc13)c1cccnc21
InChIInChI=1S/C52H34FN/c1-52(2)44-29-32(53)26-27-42(44)50-45(52)30-43(41-25-14-28-54-51(41)50)47-35-19-8-12-23-39(35)49(40-24-13-9-20-36(40)47)48-37-21-10-6-17-33(37)46(31-15-4-3-5-16-31)34-18-7-11-22-38(34)48/h3-30H,1-2H3
InChIKeyBTRAGODISPJLIJ-UHFFFAOYSA-N
MW691.85 g/mol
LogP14.29
Rot. Bonds3

About 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline

9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline (PubChem CID 88549593) has the molecular formula C52H34FN and a molecular weight of 691.85 g/mol. Its IUPAC name is 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline.

Molecular Properties

Compound Name9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline
PubChem CID88549593
Molecular FormulaC52H34FN
Molecular Weight691.85 g/mol
Exact Mass691.27
IUPAC Name9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline
SMILESCC1(C)c2cc(F)ccc2-c2c1cc(-c1c3ccccc3c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc13)c1cccnc21
InChIInChI=1S/C52H34FN/c1-52(2)44-29-32(53)26-27-42(44)50-45(52)30-43(41-25-14-28-54-51(41)50)47-35-19-8-12-23-39(35)49(40-24-13-9-20-36(40)47)48-37-21-10-6-17-33(37)46(31-15-4-3-5-16-31)34-18-7-11-22-38(34)48/h3-30H,1-2H3
InChIKeyBTRAGODISPJLIJ-UHFFFAOYSA-N
XLogP14.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline?
The IUPAC name of 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline (CID 88549593) is 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline.
What is the SMILES notation for 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline?
The canonical SMILES for 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline is CC1(C)c2cc(F)ccc2-c2c1cc(-c1c3ccccc3c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3ccccc13)c1cccnc21.
What is the InChIKey of 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline?
The InChIKey is BTRAGODISPJLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34FN/c1-52(2)44-29-32(53)26-27-42(44)50-45(52)30-43(41-25-14-28-54-51(41)50)47-35-19-8-12-23-39(35)49(40-24-13-9-20-36(40)47)48-37-21-10-6-17-33(37)46(31-15-4-3-5-16-31)34-18-7-11-22-38(34)48/h3-30H,1-2H3.
What are the key properties of 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline?
9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline has a molecular weight of 691.85 g/mol, XLogP of 14.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-7,7-dimethyl-5-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]indeno[2,1-h]quinoline is sourced from PubChem (CID 88549593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).