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

C55H36N2O — CID 129063464

IUPAC3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C55H36N2O/c1-55(2)48-30-36(34-13-9-12-33(28-34)35-14-10-15-37(29-35)39-21-11-22-47-44-18-7-8-23-51(44)58-54(39)47)24-26-42(48)43-27-25-38(31-49(43)55)50-32-56-52-45-19-5-3-16-40(45)41-17-4-6-20-46(41)53(52)57-50/h3-32H,1-2H3
InChIKeyIQIXCIOWXJPDQY-UHFFFAOYSA-N
MW740.91 g/mol
LogP14.81
Rot. Bonds4

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

3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063464) has the molecular formula C55H36N2O and a molecular weight of 740.91 g/mol. Its IUPAC name is 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129063464
Molecular FormulaC55H36N2O
Molecular Weight740.91 g/mol
Exact Mass740.28
IUPAC Name3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
SMILESCC1(C)c2cc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
InChIInChI=1S/C55H36N2O/c1-55(2)48-30-36(34-13-9-12-33(28-34)35-14-10-15-37(29-35)39-21-11-22-47-44-18-7-8-23-51(44)58-54(39)47)24-26-42(48)43-27-25-38(31-49(43)55)50-32-56-52-45-19-5-3-16-40(45)41-17-4-6-20-46(41)53(52)57-50/h3-32H,1-2H3
InChIKeyIQIXCIOWXJPDQY-UHFFFAOYSA-N
XLogP14.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 514.81
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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Related Compounds

5-(4-(9,9-Dimethyl-9H-fluoren-3-yl)naphthalen-1-yl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257149
3-[3-[5-[5-(4-Dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063394
3-[3-[4-(4-Dibenzofuran-4-ylphenyl)phenyl]phenyl]-2-methylphenanthro[9,10-b]pyrazine
CID 129063423
3-[3-[3-(3-Dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 129063431
3-[3-[3-(4-Dibenzofuran-2-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063434
3-[7'-(3-Dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenanthro[9,10-b]pyrazine
CID 129063462
3-[3-[4-[6-(4-Dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)naphthalen-2-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063470
10-[7-(3-Dibenzofuran-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
CID 129063490
6-[4-[7-(3-Dibenzofuran-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063590
10-[3-[5-(4-Dibenzofuran-4-ylphenyl)naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063656
6-[4-[4-(4-Dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063664
3-[3-[(1R)-3-[3-[(5aR)-5a,9a-dihydrodibenzofuran-4-yl]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075776

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129063464) is 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cccc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.
What is the InChIKey of 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is IQIXCIOWXJPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O/c1-55(2)48-30-36(34-13-9-12-33(28-34)35-14-10-15-37(29-35)39-21-11-22-47-44-18-7-8-23-51(44)58-54(39)47)24-26-42(48)43-27-25-38(31-49(43)55)50-32-56-52-45-19-5-3-16-40(45)41-17-4-6-20-46(41)53(52)57-50/h3-32H,1-2H3.
What are the key properties of 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?
3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 740.91 g/mol, XLogP of 14.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).