5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine

C59H46N2S — CID 90923808

IUPAC5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
SMILESCC1(C)c2cc(C=Cc3ccc(-c4ccc5cc(N6Cc7ccccc7Sc7ccccc76)ccc5c4)c4ccccc34)ccc2-c2ccc(N3CCCc4ccccc43)cc21
InChIInChI=1S/C59H46N2S/c1-59(2)53-34-39(22-30-51(53)52-32-29-47(37-54(52)59)60-33-11-14-41-12-3-7-17-55(41)60)21-23-40-27-31-49(50-16-6-5-15-48(40)50)44-25-24-43-36-46(28-26-42(43)35-44)61-38-45-13-4-9-19-57(45)62-58-20-10-8-18-56(58)61/h3-10,12-13,15-32,34-37H,11,14,33,38H2,1-2H3
InChIKeyKVEWTWRCRIHGPW-UHFFFAOYSA-N
MW815.10 g/mol
LogP16.02
Rot. Bonds5

About 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine

5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine (PubChem CID 90923808) has the molecular formula C59H46N2S and a molecular weight of 815.10 g/mol. Its IUPAC name is 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
PubChem CID90923808
Molecular FormulaC59H46N2S
Molecular Weight815.10 g/mol
Exact Mass814.34
IUPAC Name5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
SMILESCC1(C)c2cc(C=Cc3ccc(-c4ccc5cc(N6Cc7ccccc7Sc7ccccc76)ccc5c4)c4ccccc34)ccc2-c2ccc(N3CCCc4ccccc43)cc21
InChIInChI=1S/C59H46N2S/c1-59(2)53-34-39(22-30-51(53)52-32-29-47(37-54(52)59)60-33-11-14-41-12-3-7-17-55(41)60)21-23-40-27-31-49(50-16-6-5-15-48(40)50)44-25-24-43-36-46(28-26-42(43)35-44)61-38-45-13-4-9-19-57(45)62-58-20-10-8-18-56(58)61/h3-10,12-13,15-32,34-37H,11,14,33,38H2,1-2H3
InChIKeyKVEWTWRCRIHGPW-UHFFFAOYSA-N
XLogP16.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine 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

1-[7-[(E)-2-[4-[6-(3,4-dihydro-2H-quinolin-1-yl)naphthalen-2-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-2,2-dimethyl-3,4-dihydroquinoline
CID 89071725
1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071639
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 90809411
11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
1-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[cyclohexane-1,9'-fluorene]-2'-yl]-3,4-dihydro-2H-quinoline
CID 91214986
10-[7'-[(E)-2-[4-[6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]naphthalen-1-yl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-9,9-dimethylacridine
CID 89071491
3-[4-[(E)-2-[9,9-dimethyl-7-[(E)-2-[4-(9-naphthalen-2-ylcarbazol-3-yl)naphthalen-1-yl]ethenyl]fluoren-2-yl]ethenyl]naphthalen-1-yl]-9-naphthalen-2-ylcarbazole
CID 59236161
10-[7'-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenothiazine
CID 91109293
10-[4-[4-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]phenyl]phenyl]-9,9-dimethylacridine
CID 89071707
10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071852
10-[7-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-9,9a-dihydro-4aH-acridine
CID 89071603
1-[6-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-diphenylfluoren-2-yl]ethenyl]pyren-1-yl]-3,4-dihydro-2H-quinoline
CID 89071913

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine?
The IUPAC name of 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine (CID 90923808) is 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine?
The canonical SMILES for 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine is CC1(C)c2cc(C=Cc3ccc(-c4ccc5cc(N6Cc7ccccc7Sc7ccccc76)ccc5c4)c4ccccc34)ccc2-c2ccc(N3CCCc4ccccc43)cc21.
What is the InChIKey of 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine?
The InChIKey is KVEWTWRCRIHGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46N2S/c1-59(2)53-34-39(22-30-51(53)52-32-29-47(37-54(52)59)60-33-11-14-41-12-3-7-17-55(41)60)21-23-40-27-31-49(50-16-6-5-15-48(40)50)44-25-24-43-36-46(28-26-42(43)35-44)61-38-45-13-4-9-19-57(45)62-58-20-10-8-18-56(58)61/h3-10,12-13,15-32,34-37H,11,14,33,38H2,1-2H3.
What are the key properties of 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine?
5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine has a molecular weight of 815.10 g/mol, XLogP of 16.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 90923808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).