10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine

C49H42N2S — CID 90703649

IUPAC10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine
SMILESCC1(C)c2cc(C=Cc3cccc4c(N5c6ccccc6Sc6ccccc65)cccc34)ccc2C2(C)C=CC(N3CCCc4ccccc43)=CC12
InChIInChI=1S/C49H42N2S/c1-48(2)40-31-33(25-27-39(40)49(3)29-28-36(32-47(48)49)50-30-12-15-35-13-4-5-18-41(35)50)24-26-34-14-10-17-38-37(34)16-11-21-42(38)51-43-19-6-8-22-45(43)52-46-23-9-7-20-44(46)51/h4-11,13-14,16-29,31-32,47H,12,15,30H2,1-3H3
InChIKeyDZRGZQYHWXZWSE-UHFFFAOYSA-N
MW690.96 g/mol
LogP13.02
Rot. Bonds4

About 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine

10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine (PubChem CID 90703649) has the molecular formula C49H42N2S and a molecular weight of 690.96 g/mol. Its IUPAC name is 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine.

Molecular Properties

Compound Name10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine
PubChem CID90703649
Molecular FormulaC49H42N2S
Molecular Weight690.96 g/mol
Exact Mass690.31
IUPAC Name10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine
SMILESCC1(C)c2cc(C=Cc3cccc4c(N5c6ccccc6Sc6ccccc65)cccc34)ccc2C2(C)C=CC(N3CCCc4ccccc43)=CC12
InChIInChI=1S/C49H42N2S/c1-48(2)40-31-33(25-27-39(40)49(3)29-28-36(32-47(48)49)50-30-12-15-35-13-4-5-18-41(35)50)24-26-34-14-10-17-38-37(34)16-11-21-42(38)51-43-19-6-8-22-45(43)52-46-23-9-7-20-44(46)51/h4-11,13-14,16-29,31-32,47H,12,15,30H2,1-3H3
InChIKeyDZRGZQYHWXZWSE-UHFFFAOYSA-N
XLogP13.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-[7-[2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]-4a-methylspiro[9aH-fluorene-9,1'-cyclopentane]-2-yl]-6,9-dimethylspiro[6,7,8,9-tetrahydrobenzo[b][1,4]benzazasiline-10,1'-silolane]
CID 91021194
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
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
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-[10-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluoren-2-yl]ethenyl]anthracen-9-yl]phenothiazine
CID 89071688
10-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
CID 89071516
5-[4-[2-[7'-(3,4-dihydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
CID 91022662
10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071110
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-[3-[4-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-1-enyl]-1,3,3-trimethylinden-5-yl]ethenyl]phenyl]phenyl]phenothiazine
CID 90826186

Frequently Asked Questions

What is the IUPAC name of 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The IUPAC name of 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine (CID 90703649) is 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine.
What is the SMILES notation for 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The canonical SMILES for 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine is CC1(C)c2cc(C=Cc3cccc4c(N5c6ccccc6Sc6ccccc65)cccc34)ccc2C2(C)C=CC(N3CCCc4ccccc43)=CC12.
What is the InChIKey of 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine?
The InChIKey is DZRGZQYHWXZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2S/c1-48(2)40-31-33(25-27-39(40)49(3)29-28-36(32-47(48)49)50-30-12-15-35-13-4-5-18-41(35)50)24-26-34-14-10-17-38-37(34)16-11-21-42(38)51-43-19-6-8-22-45(43)52-46-23-9-7-20-44(46)51/h4-11,13-14,16-29,31-32,47H,12,15,30H2,1-3H3.
What are the key properties of 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine?
10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine has a molecular weight of 690.96 g/mol, XLogP of 13.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4b,9,9-trimethyl-8aH-fluoren-2-yl]ethenyl]naphthalen-1-yl]phenothiazine is sourced from PubChem (CID 90703649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).