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

C54H44N2S — CID 89071163

IUPAC10-[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
SMILESCC1(C)C2=CC(/C=C/c3ccc4c(c3)CCC(N3c5ccccc5CCc5ccccc53)=C4)=CC=C(C2)c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C54H44N2S/c1-54(2)43-32-37(22-24-42(33-43)46-30-29-45(35-47(46)54)56-50-15-7-9-17-52(50)57-53-18-10-8-16-51(53)56)20-19-36-21-23-41-34-44(28-27-40(41)31-36)55-48-13-5-3-11-38(48)25-26-39-12-4-6-14-49(39)55/h3-24,29-32,34-35H,25-28,33H2,1-2H3/b20-19+
InChIKeyWMTDEFWEOWNHKJ-FMQUCBEESA-N
MW753.03 g/mol
LogP14.49
Rot. Bonds4

About 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

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 (PubChem CID 89071163) has the molecular formula C54H44N2S and a molecular weight of 753.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID89071163
Molecular FormulaC54H44N2S
Molecular Weight753.03 g/mol
Exact Mass752.32
IUPAC Name10-[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
SMILESCC1(C)C2=CC(/C=C/c3ccc4c(c3)CCC(N3c5ccccc5CCc5ccccc53)=C4)=CC=C(C2)c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C54H44N2S/c1-54(2)43-32-37(22-24-42(33-43)46-30-29-45(35-47(46)54)56-50-15-7-9-17-52(50)57-53-18-10-8-16-51(53)56)20-19-36-21-23-41-34-44(28-27-40(41)31-36)55-48-13-5-3-11-38(48)25-26-39-12-4-6-14-49(39)55/h3-24,29-32,34-35H,25-28,33H2,1-2H3/b20-19+
InChIKeyWMTDEFWEOWNHKJ-FMQUCBEESA-N
XLogP14.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.03
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 90788530
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-[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-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
CID 89071442
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'-[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
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
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
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2=CC(/C=C/c3ccc4c(c3)CCC(N3c5ccccc5CCc5ccccc53)=C4)=CC=C(C2)c2ccc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 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?
The InChIKey is WMTDEFWEOWNHKJ-FMQUCBEESA-N. The full InChI is InChI=1S/C54H44N2S/c1-54(2)43-32-37(22-24-42(33-43)46-30-29-45(35-47(46)54)56-50-15-7-9-17-52(50)57-53-18-10-8-16-51(53)56)20-19-36-21-23-41-34-44(28-27-40(41)31-36)55-48-13-5-3-11-38(48)25-26-39-12-4-6-14-49(39)55/h3-24,29-32,34-35H,25-28,33H2,1-2H3/b20-19+.
What are the key properties of 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?
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 has a molecular weight of 753.03 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).