3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C70H42N2O2 — CID 89475732

IUPAC3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3oc4c(-c5cccc(-c6cc(-c7ccccc7)cc7c6oc6ccc(-c8ccccc8)cc67)c5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C70H42N2O2/c1-5-18-43(19-6-1)47-32-34-64-57(36-47)61-40-49(45-22-9-3-10-23-45)38-59(69(61)73-64)53-30-17-31-54(66(53)63-42-71-67-55-28-15-13-26-51(55)52-27-14-16-29-56(52)68(67)72-63)60-39-50(46-24-11-4-12-25-46)41-62-58-37-48(44-20-7-2-8-21-44)33-35-65(58)74-70(60)62/h1-42H
InChIKeyOHKBPIHFNBKYEO-UHFFFAOYSA-N
MW943.12 g/mol
LogP19.40
Rot. Bonds7

About 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89475732) has the molecular formula C70H42N2O2 and a molecular weight of 943.12 g/mol. Its IUPAC name is 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89475732
Molecular FormulaC70H42N2O2
Molecular Weight943.12 g/mol
Exact Mass942.32
IUPAC Name3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3oc4c(-c5cccc(-c6cc(-c7ccccc7)cc7c6oc6ccc(-c8ccccc8)cc67)c5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C70H42N2O2/c1-5-18-43(19-6-1)47-32-34-64-57(36-47)61-40-49(45-22-9-3-10-23-45)38-59(69(61)73-64)53-30-17-31-54(66(53)63-42-71-67-55-28-15-13-26-51(55)52-27-14-16-29-56(52)68(67)72-63)60-39-50(46-24-11-4-12-25-46)41-62-58-37-48(44-20-7-2-8-21-44)33-35-65(58)74-70(60)62/h1-42H
InChIKeyOHKBPIHFNBKYEO-UHFFFAOYSA-N
XLogP19.40
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.12
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425358
3-[4-[2-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425374
3-[3-[2,8-bis(2-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425272
3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425369
2-[4-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369665
3-[2-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410192
3-[3-(4,6,8-triphenyldibenzofuran-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118227579
3-[2-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[3-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[2,8-diphenyl-6-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-(2,6,8-triphenyldibenzofuran-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158983226
3-[3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063454
3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063395
3-[3-[4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063457
3-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 129063498

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 89475732) is 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3oc4c(-c5cccc(-c6cc(-c7ccccc7)cc7c6oc6ccc(-c8ccccc8)cc67)c5-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is OHKBPIHFNBKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N2O2/c1-5-18-43(19-6-1)47-32-34-64-57(36-47)61-40-49(45-22-9-3-10-23-45)38-59(69(61)73-64)53-30-17-31-54(66(53)63-42-71-67-55-28-15-13-26-51(55)52-27-14-16-29-56(52)68(67)72-63)60-39-50(46-24-11-4-12-25-46)41-62-58-37-48(44-20-7-2-8-21-44)33-35-65(58)74-70(60)62/h1-42H.
What are the key properties of 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 943.12 g/mol, XLogP of 19.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).