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

C64H40N2S — CID 89425350

IUPAC3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc(-c3ccc4sc5c(-c6ccc(-c7ccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)cc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)cc5c4c3)cc2)cc1
InChIInChI=1S/C64H40N2S/c1-3-11-41(12-4-1)43-19-23-47(24-20-43)51-35-36-61-58(37-51)59-39-52(48-25-21-44(22-26-48)42-13-5-2-6-14-42)38-57(64(59)67-61)49-31-27-45(28-32-49)46-29-33-50(34-30-46)60-40-65-62-55-17-9-7-15-53(55)54-16-8-10-18-56(54)63(62)66-60/h1-40H
InChIKeyOROJVHOJHPGVJD-UHFFFAOYSA-N
MW869.11 g/mol
LogP17.97
Rot. Bonds7

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

3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89425350) has the molecular formula C64H40N2S and a molecular weight of 869.11 g/mol. Its IUPAC name is 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89425350
Molecular FormulaC64H40N2S
Molecular Weight869.11 g/mol
Exact Mass868.29
IUPAC Name3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc(-c3ccc4sc5c(-c6ccc(-c7ccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)cc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)cc5c4c3)cc2)cc1
InChIInChI=1S/C64H40N2S/c1-3-11-41(12-4-1)43-19-23-47(24-20-43)51-35-36-61-58(37-51)59-39-52(48-25-21-44(22-26-48)42-13-5-2-6-14-42)38-57(64(59)67-61)49-31-27-45(28-32-49)46-29-33-50(34-30-46)60-40-65-62-55-17-9-7-15-53(55)54-16-8-10-18-56(54)63(62)66-60/h1-40H
InChIKeyOROJVHOJHPGVJD-UHFFFAOYSA-N
XLogP17.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 517.97
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-[4-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425351
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
3-[2-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410163
3-[2-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(8-phenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine;3-[2-(4,6,8-triphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 157087580
3-[3-[2,8-bis(3,5-diphenylphenyl)-6-phenyldibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[2,6,8-tris(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 157149912
3-(4-dibenzothiophen-2-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410089
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[2-[2,6,8-tris(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425289
3-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410043
3-(3-dibenzothiophen-2-ylphenyl)-7,10-diphenylphenanthro[9,10-b]pyrazine
CID 58410093
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 89425350) is 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc(-c3ccc4sc5c(-c6ccc(-c7ccc(-c8cnc9c%10ccccc%10c%10ccccc%10c9n8)cc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)cc5c4c3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is OROJVHOJHPGVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N2S/c1-3-11-41(12-4-1)43-19-23-47(24-20-43)51-35-36-61-58(37-51)59-39-52(48-25-21-44(22-26-48)42-13-5-2-6-14-42)38-57(64(59)67-61)49-31-27-45(28-32-49)46-29-33-50(34-30-46)60-40-65-62-55-17-9-7-15-53(55)54-16-8-10-18-56(54)63(62)66-60/h1-40H.
What are the key properties of 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?
3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 869.11 g/mol, XLogP of 17.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89425350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).