3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine

C50H36N2O — CID 129075801

IUPAC3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)ccc2-c2ccc(-c3cnc4c(n3)C3(C)C=CC=CC3c3ccccc3-4)cc21
InChIInChI=1S/C50H36N2O/c1-49(2)42-27-33(31-17-15-30(16-18-31)32-21-24-46-40(26-32)38-11-6-7-14-45(38)53-46)19-22-36(42)37-23-20-34(28-43(37)49)44-29-51-47-39-12-5-4-10-35(39)41-13-8-9-25-50(41,3)48(47)52-44/h4-29,41H,1-3H3
InChIKeySWOIVFKPVIZPGR-UHFFFAOYSA-N
MW680.85 g/mol
LogP12.83
Rot. Bonds3

About 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine

3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine (PubChem CID 129075801) has the molecular formula C50H36N2O and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine
PubChem CID129075801
Molecular FormulaC50H36N2O
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)ccc2-c2ccc(-c3cnc4c(n3)C3(C)C=CC=CC3c3ccccc3-4)cc21
InChIInChI=1S/C50H36N2O/c1-49(2)42-27-33(31-17-15-30(16-18-31)32-21-24-46-40(26-32)38-11-6-7-14-45(38)53-46)19-22-36(42)37-23-20-34(28-43(37)49)44-29-51-47-39-12-5-4-10-35(39)41-13-8-9-25-50(41,3)48(47)52-44/h4-29,41H,1-3H3
InChIKeySWOIVFKPVIZPGR-UHFFFAOYSA-N
XLogP12.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine (CID 129075801) is 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)ccc2-c2ccc(-c3cnc4c(n3)C3(C)C=CC=CC3c3ccccc3-4)cc21.
What is the InChIKey of 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine?
The InChIKey is SWOIVFKPVIZPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O/c1-49(2)42-27-33(31-17-15-30(16-18-31)32-21-24-46-40(26-32)38-11-6-7-14-45(38)53-46)19-22-36(42)37-23-20-34(28-43(37)49)44-29-51-47-39-12-5-4-10-35(39)41-13-8-9-25-50(41,3)48(47)52-44/h4-29,41H,1-3H3.
What are the key properties of 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine?
3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine has a molecular weight of 680.85 g/mol, XLogP of 12.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-2-yl]-4b-methyl-8aH-phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).