2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

C55H36N2S — CID 163218384

IUPAC2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-c3ccccc3)sc3ccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cc34)cc21
InChIInChI=1S/C55H36N2S/c1-55(2)48-22-11-10-21-44(48)45-27-24-38(32-49(45)55)52-51(33-13-4-3-5-14-33)57-54-53(56-52)47-31-37(25-28-50(47)58-54)35-16-12-15-34(29-35)36-23-26-43-41-19-7-6-17-39(41)40-18-8-9-20-42(40)46(43)30-36/h3-32H,1-2H3
InChIKeyNBBZLUFMEFBOJV-UHFFFAOYSA-N
MW756.97 g/mol
LogP15.28
Rot. Bonds4

About 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine

2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 163218384) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
PubChem CID163218384
Molecular FormulaC55H36N2S
Molecular Weight756.97 g/mol
Exact Mass756.26
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-c3ccccc3)sc3ccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cc34)cc21
InChIInChI=1S/C55H36N2S/c1-55(2)48-22-11-10-21-44(48)45-27-24-38(32-49(45)55)52-51(33-13-4-3-5-14-33)57-54-53(56-52)47-31-37(25-28-50(47)58-54)35-16-12-15-34(29-35)36-23-26-43-41-19-7-6-17-39(41)40-18-8-9-20-42(40)46(43)30-36/h3-32H,1-2H3
InChIKeyNBBZLUFMEFBOJV-UHFFFAOYSA-N
XLogP15.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 515.28
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

2,9-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzothiolo[2,3-b]quinoxaline
CID 134273556
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)pyrazine
CID 129174060
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218510
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
2-(3-dibenzothiophen-2-ylphenyl)-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 158464749
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
2-[3-[6-(9,9-dimethyl-7-phenylfluoren-2-yl)naphthalen-2-yl]phenyl]triphenylene
CID 58569367

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine (CID 163218384) is 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is CC1(C)c2ccccc2-c2ccc(-c3nc4c(nc3-c3ccccc3)sc3ccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)cc34)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is NBBZLUFMEFBOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S/c1-55(2)48-22-11-10-21-44(48)45-27-24-38(32-49(45)55)52-51(33-13-4-3-5-14-33)57-54-53(56-52)47-31-37(25-28-50(47)58-54)35-16-12-15-34(29-35)36-23-26-43-41-19-7-6-17-39(41)40-18-8-9-20-42(40)46(43)30-36/h3-32H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine?
2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 756.97 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 163218384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).