10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine

C49H38N2S — CID 89071852

IUPAC10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C49H38N2S/c1-49(2)41-31-34(20-19-33-21-26-37(27-22-33)50-43-13-5-3-11-35(43)24-25-36-12-4-6-14-44(36)50)23-29-39(41)40-30-28-38(32-42(40)49)51-45-15-7-9-17-47(45)52-48-18-10-8-16-46(48)51/h3-23,26-32H,24-25H2,1-2H3/b20-19+
InChIKeyVTORYJHDJFGWSZ-FMQUCBEESA-N
MW686.92 g/mol
LogP13.67
Rot. Bonds4

About 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine

10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine (PubChem CID 89071852) has the molecular formula C49H38N2S and a molecular weight of 686.92 g/mol. Its IUPAC name is 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
PubChem CID89071852
Molecular FormulaC49H38N2S
Molecular Weight686.92 g/mol
Exact Mass686.28
IUPAC Name10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C49H38N2S/c1-49(2)41-31-34(20-19-33-21-26-37(27-22-33)50-43-13-5-3-11-35(43)24-25-36-12-4-6-14-44(36)50)23-29-39(41)40-30-28-38(32-42(40)49)51-45-15-7-9-17-47(45)52-48-18-10-8-16-46(48)51/h3-23,26-32H,24-25H2,1-2H3/b20-19+
InChIKeyVTORYJHDJFGWSZ-FMQUCBEESA-N
XLogP13.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine 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

11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 90788530
10-[4-[2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9,9-dimethylacridine
CID 91237807
10-[4-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]phenyl]-9H-acridine
CID 89070887
10-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]phenothiazine
CID 89071853
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
CID 89071442
11-[7-[(E)-2-[4-[4-(9,9-dimethylacridin-10-yl)-2-methylphenyl]-3-ethylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89071496
11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 143984325
10-[11-[(E)-2-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-7,8-dihydronaphthalen-2-yl]ethenyl]-8,8-dimethyl-5-tricyclo[7.4.1.02,7]tetradeca-1(13),2(7),3,5,9,11-hexaenyl]phenothiazine
CID 89071163
10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071110
5-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-10-phenyl-1,2-dihydrophenazine
CID 89071084
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

Frequently Asked Questions

What is the IUPAC name of 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The IUPAC name of 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine (CID 89071852) is 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine.
What is the SMILES notation for 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The canonical SMILES for 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine is CC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The InChIKey is VTORYJHDJFGWSZ-FMQUCBEESA-N. The full InChI is InChI=1S/C49H38N2S/c1-49(2)41-31-34(20-19-33-21-26-37(27-22-33)50-43-13-5-3-11-35(43)24-25-36-12-4-6-14-44(36)50)23-29-39(41)40-30-28-38(32-42(40)49)51-45-15-7-9-17-47(45)52-48-18-10-8-16-46(48)51/h3-23,26-32H,24-25H2,1-2H3/b20-19+.
What are the key properties of 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine has a molecular weight of 686.92 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine is sourced from PubChem (CID 89071852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).