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

C58H48N2S — CID 89071853

IUPAC10-[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
SMILESCC1(C)c2cc(/C=C/c3ccc4c(c3)C(C)(C)C3C=C(N5c6ccccc6Sc6ccccc65)C=CC43)ccc2-c2ccc(N3c4ccccc4CCc4ccccc43)cc21
InChIInChI=1S/C58H48N2S/c1-57(2)47-33-37(23-29-43(47)45-31-27-41(35-49(45)57)59-51-15-7-5-13-39(51)25-26-40-14-6-8-16-52(40)59)21-22-38-24-30-44-46-32-28-42(36-50(46)58(3,4)48(44)34-38)60-53-17-9-11-19-55(53)61-56-20-12-10-18-54(56)60/h5-24,27-36,46,50H,25-26H2,1-4H3/b22-21+
InChIKeyVIZYZHLVKASZNO-QURGRASLSA-N
MW805.10 g/mol
LogP15.48
Rot. Bonds4

About 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

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 (PubChem CID 89071853) has the molecular formula C58H48N2S and a molecular weight of 805.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID89071853
Molecular FormulaC58H48N2S
Molecular Weight805.10 g/mol
Exact Mass804.35
IUPAC Name10-[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
SMILESCC1(C)c2cc(/C=C/c3ccc4c(c3)C(C)(C)C3C=C(N5c6ccccc6Sc6ccccc65)C=CC43)ccc2-c2ccc(N3c4ccccc4CCc4ccccc43)cc21
InChIInChI=1S/C58H48N2S/c1-57(2)47-33-37(23-29-43(47)45-31-27-41(35-49(45)57)59-51-15-7-5-13-39(51)25-26-40-14-6-8-16-52(40)59)21-22-38-24-30-44-46-32-28-42(36-50(46)58(3,4)48(44)34-38)60-53-17-9-11-19-55(53)61-56-20-12-10-18-54(56)60/h5-24,27-36,46,50H,25-26H2,1-4H3/b22-21+
InChIKeyVIZYZHLVKASZNO-QURGRASLSA-N
XLogP15.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.10
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071852
11-[7-[(E)-2-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenanthren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]benzo[b][1]benzazepine
CID 89071886
11-[4-[(E)-2-[7-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-4b,8a-dihydrofluoren-2-yl]ethenyl]naphthalen-1-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89070765
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
11-[7-[(E)-2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3,4,5-tetrahydroindene-2,9'-fluorene]-2'-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]-6-methyl-5,6,9,10-tetrahydrobenzo[b][1]benzazepine
CID 89071144
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-[4-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]phenyl]-9H-acridine
CID 89070887
10-[4-[2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9,9-dimethylacridine
CID 91237807
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
5-[7'-[(E)-2-[7-[2-ethenyl-4,4-dimethyl-3-[(Z)-prop-1-enyl]quinolin-1-yl]-9,9-dimethyl-4b,8a-dihydrofluoren-2-yl]ethenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-11,11-dimethyl-7,10-dihydro-6H-cyclohepta[b]quinoline
CID 89071414
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(/C=C/c3ccc4c(c3)C(C)(C)C3C=C(N5c6ccccc6Sc6ccccc65)C=CC43)ccc2-c2ccc(N3c4ccccc4CCc4ccccc43)cc21.
What is the InChIKey of 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?
The InChIKey is VIZYZHLVKASZNO-QURGRASLSA-N. The full InChI is InChI=1S/C58H48N2S/c1-57(2)47-33-37(23-29-43(47)45-31-27-41(35-49(45)57)59-51-15-7-5-13-39(51)25-26-40-14-6-8-16-52(40)59)21-22-38-24-30-44-46-32-28-42(36-50(46)58(3,4)48(44)34-38)60-53-17-9-11-19-55(53)61-56-20-12-10-18-54(56)60/h5-24,27-36,46,50H,25-26H2,1-4H3/b22-21+.
What are the key properties of 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?
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 has a molecular weight of 805.10 g/mol, XLogP of 15.48, 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-[7-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-4a,9a-dihydrofluoren-2-yl]phenothiazine is sourced from PubChem (CID 89071853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).