2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine

C64H42N2O — CID 123731078

IUPAC2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=C(c2cc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5nc4-c4ccccc4)c3)c3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)C=C(c2ccccc2)CC1
InChIInChI=1S/C64H42N2O/c1-4-17-41(18-5-1)44-23-14-25-46(35-44)48-33-34-59-57(38-48)58-40-51(47-26-15-24-45(36-47)42-19-6-2-7-20-42)39-56(64(58)67-59)49-27-16-28-50(37-49)61-60(43-21-8-3-9-22-43)65-62-54-31-12-10-29-52(54)53-30-11-13-32-55(53)63(62)66-61/h1-14,16-23,25-40H,15,24H2
InChIKeyNBOVTNARHKRNLI-UHFFFAOYSA-N
MW855.05 g/mol
LogP17.43
Rot. Bonds7

About 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine

2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 123731078) has the molecular formula C64H42N2O and a molecular weight of 855.05 g/mol. Its IUPAC name is 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID123731078
Molecular FormulaC64H42N2O
Molecular Weight855.05 g/mol
Exact Mass854.33
IUPAC Name2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=C(c2cc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5nc4-c4ccccc4)c3)c3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)C=C(c2ccccc2)CC1
InChIInChI=1S/C64H42N2O/c1-4-17-41(18-5-1)44-23-14-25-46(35-44)48-33-34-59-57(38-48)58-40-51(47-26-15-24-45(36-47)42-19-6-2-7-20-42)39-56(64(58)67-59)49-27-16-28-50(37-49)61-60(43-21-8-3-9-22-43)65-62-54-31-12-10-29-52(54)53-30-11-13-32-55(53)63(62)66-61/h1-14,16-23,25-40H,15,24H2
InChIKeyNBOVTNARHKRNLI-UHFFFAOYSA-N
XLogP17.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 517.43
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

3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142
6,11-bis[3-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417071
2-[4-(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369665
3-[3-[2,8-bis(2-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425272
3-[2-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425358
2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-(5-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 142515649
3-[2,6-bis(2,8-diphenyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475732
4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397397
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399
3-[3-[3-[2,8-bis(3,5-dimethylphenyl)dibenzofuran-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425369
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2-[4-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332183

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 123731078) is 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine is C1=C(c2cc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5nc4-c4ccccc4)c3)c3oc4ccc(-c5cccc(-c6ccccc6)c5)cc4c3c2)C=C(c2ccccc2)CC1.
What is the InChIKey of 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is NBOVTNARHKRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2O/c1-4-17-41(18-5-1)44-23-14-25-46(35-44)48-33-34-59-57(38-48)58-40-51(47-26-15-24-45(36-47)42-19-6-2-7-20-42)39-56(64(58)67-59)49-27-16-28-50(37-49)61-60(43-21-8-3-9-22-43)65-62-54-31-12-10-29-52(54)53-30-11-13-32-55(53)63(62)66-61/h1-14,16-23,25-40H,15,24H2.
What are the key properties of 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 855.05 g/mol, XLogP of 17.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[3-[2-(5-phenylcyclohexa-1,5-dien-1-yl)-8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 123731078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).