2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline

C38H27FN2O — CID 134446072

IUPAC2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline
SMILESCC1CC(c2ccc3ccc4ccc(C5=CC=CC(c6ccc7oc8ccccc8c7c6)=CC5)nc4c3n2)=CC=C1F
InChIInChI=1S/C38H27FN2O/c1-23-21-29(13-17-32(23)39)34-19-15-27-12-11-26-14-18-33(40-37(26)38(27)41-34)25-6-4-5-24(9-10-25)28-16-20-36-31(22-28)30-7-2-3-8-35(30)42-36/h2-9,11-20,22-23H,10,21H2,1H3
InChIKeyULQPHSWVKDFHOO-UHFFFAOYSA-N
MW546.65 g/mol
LogP10.39
Rot. Bonds3

About 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline

2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline (PubChem CID 134446072) has the molecular formula C38H27FN2O and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline
PubChem CID134446072
Molecular FormulaC38H27FN2O
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline
SMILESCC1CC(c2ccc3ccc4ccc(C5=CC=CC(c6ccc7oc8ccccc8c7c6)=CC5)nc4c3n2)=CC=C1F
InChIInChI=1S/C38H27FN2O/c1-23-21-29(13-17-32(23)39)34-19-15-27-12-11-26-14-18-33(40-37(26)38(27)41-34)25-6-4-5-24(9-10-25)28-16-20-36-31(22-28)30-7-2-3-8-35(30)42-36/h2-9,11-20,22-23H,10,21H2,1H3
InChIKeyULQPHSWVKDFHOO-UHFFFAOYSA-N
XLogP10.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline (CID 134446072) is 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline is CC1CC(c2ccc3ccc4ccc(C5=CC=CC(c6ccc7oc8ccccc8c7c6)=CC5)nc4c3n2)=CC=C1F.
What is the InChIKey of 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline?
The InChIKey is ULQPHSWVKDFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27FN2O/c1-23-21-29(13-17-32(23)39)34-19-15-27-12-11-26-14-18-33(40-37(26)38(27)41-34)25-6-4-5-24(9-10-25)28-16-20-36-31(22-28)30-7-2-3-8-35(30)42-36/h2-9,11-20,22-23H,10,21H2,1H3.
What are the key properties of 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline?
2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline has a molecular weight of 546.65 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dibenzofuran-2-ylcyclohepta-1,3,5-trien-1-yl)-9-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 134446072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).