2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline

C46H31F2NO2 — CID 134445840

IUPAC2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline
SMILESCCC1CC=Cc2c(F)c(F)c3ccc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc3c2C1
InChIInChI=1S/C46H31F2NO2/c1-2-26-8-7-11-34-38(20-26)46-35(45(48)44(34)47)16-17-39(49-46)31-22-29(27-14-18-42-36(24-27)32-9-3-5-12-40(32)50-42)21-30(23-31)28-15-19-43-37(25-28)33-10-4-6-13-41(33)51-43/h3-7,9-19,21-26H,2,8,20H2,1H3
InChIKeyFGRQBOPCSIUSKQ-UHFFFAOYSA-N
MW667.76 g/mol
LogP13.30
Rot. Bonds4

About 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline

2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline (PubChem CID 134445840) has the molecular formula C46H31F2NO2 and a molecular weight of 667.76 g/mol. Its IUPAC name is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline.

Molecular Properties

Compound Name2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline
PubChem CID134445840
Molecular FormulaC46H31F2NO2
Molecular Weight667.76 g/mol
Exact Mass667.23
IUPAC Name2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline
SMILESCCC1CC=Cc2c(F)c(F)c3ccc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc3c2C1
InChIInChI=1S/C46H31F2NO2/c1-2-26-8-7-11-34-38(20-26)46-35(45(48)44(34)47)16-17-39(49-46)31-22-29(27-14-18-42-36(24-27)32-9-3-5-12-40(32)50-42)21-30(23-31)28-15-19-43-37(25-28)33-10-4-6-13-41(33)51-43/h3-7,9-19,21-26H,2,8,20H2,1H3
InChIKeyFGRQBOPCSIUSKQ-UHFFFAOYSA-N
XLogP13.30
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline?
The IUPAC name of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline (CID 134445840) is 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline.
What is the SMILES notation for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline?
The canonical SMILES for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline is CCC1CC=Cc2c(F)c(F)c3ccc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6oc7ccccc7c6c5)c4)nc3c2C1.
What is the InChIKey of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline?
The InChIKey is FGRQBOPCSIUSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31F2NO2/c1-2-26-8-7-11-34-38(20-26)46-35(45(48)44(34)47)16-17-39(49-46)31-22-29(27-14-18-42-36(24-27)32-9-3-5-12-40(32)50-42)21-30(23-31)28-15-19-43-37(25-28)33-10-4-6-13-41(33)51-43/h3-7,9-19,21-26H,2,8,20H2,1H3.
What are the key properties of 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline?
2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline has a molecular weight of 667.76 g/mol, XLogP of 13.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzofuran-2-yl)phenyl]-10-ethyl-5,6-difluoro-10,11-dihydro-9H-cyclohepta[h]quinoline is sourced from PubChem (CID 134445840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).