2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine

C41H30N2S — CID 163905346

IUPAC2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESCC1(C)C2=C(C=CCC2)c2cc3cc(-c4cccc(-c5nc6c(nc5-c5ccccc5)sc5ccccc56)c4)ccc3cc21
InChIInChI=1S/C41H30N2S/c1-41(2)34-17-8-6-15-31(34)33-23-30-22-27(19-20-28(30)24-35(33)41)26-13-10-14-29(21-26)38-37(25-11-4-3-5-12-25)43-40-39(42-38)32-16-7-9-18-36(32)44-40/h3-7,9-16,18-24H,8,17H2,1-2H3
InChIKeyQNKWULCBDUFJJZ-UHFFFAOYSA-N
MW582.77 g/mol
LogP11.39
Rot. Bonds3

About 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine

2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 163905346) has the molecular formula C41H30N2S and a molecular weight of 582.77 g/mol. Its IUPAC name is 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

Compound Name2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine
PubChem CID163905346
Molecular FormulaC41H30N2S
Molecular Weight582.77 g/mol
Exact Mass582.21
IUPAC Name2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine
SMILESCC1(C)C2=C(C=CCC2)c2cc3cc(-c4cccc(-c5nc6c(nc5-c5ccccc5)sc5ccccc56)c4)ccc3cc21
InChIInChI=1S/C41H30N2S/c1-41(2)34-17-8-6-15-31(34)33-23-30-22-27(19-20-28(30)24-35(33)41)26-13-10-14-29(21-26)38-37(25-11-4-3-5-12-25)43-40-39(42-38)32-16-7-9-18-36(32)44-40/h3-7,9-16,18-24H,8,17H2,1-2H3
InChIKeyQNKWULCBDUFJJZ-UHFFFAOYSA-N
XLogP11.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9,9-dimethylfluoren-2-yl)-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218384
3-(3-bromophenyl)-2-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 151918543
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,12,14,16,18,20-nonaenyl]-1,3-benzothiazole
CID 88901404
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(11,11-dimethylbenzo[b]fluoren-3-yl)-2-phenylpyrimidine
CID 171582838
1-dibenzothiophen-3-yl-9-[4-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 149201832
2-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154613745
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-8,9-dihydroindeno[2,1-b]carbazole
CID 166914013
2-bromo-3-phenyl-8-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 163218510
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
5-[3-(9,9-dimethylfluoren-3-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134380
4-[9-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 166723492
2,4-di(dibenzothiophen-1-yl)-6-(11,11-dimethylbenzo[b]fluoren-2-yl)-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-di(dibenzothiophen-2-yl)-6-naphthalen-2-yl-1,3,5-triazine;2,4-di(dibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167672147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The IUPAC name of 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine (CID 163905346) is 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine.
What is the SMILES notation for 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The canonical SMILES for 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine is CC1(C)C2=C(C=CCC2)c2cc3cc(-c4cccc(-c5nc6c(nc5-c5ccccc5)sc5ccccc56)c4)ccc3cc21.
What is the InChIKey of 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine?
The InChIKey is QNKWULCBDUFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2S/c1-41(2)34-17-8-6-15-31(34)33-23-30-22-27(19-20-28(30)24-35(33)41)26-13-10-14-29(21-26)38-37(25-11-4-3-5-12-25)43-40-39(42-38)32-16-7-9-18-36(32)44-40/h3-7,9-16,18-24H,8,17H2,1-2H3.
What are the key properties of 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine?
2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 582.77 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(11,11-dimethyl-1,2-dihydrobenzo[b]fluoren-7-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 163905346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).