10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine

C57H45N3S — CID 89071110

IUPAC10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5N(C5=CCCCC5)c5ccccc54)c4ccccc34)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C57H45N3S/c1-57(2)46-36-38(29-33-43(46)44-34-32-41(37-47(44)57)59-53-24-12-14-26-55(53)61-56-27-15-13-25-54(56)59)28-30-39-31-35-48(45-19-7-6-18-42(39)45)60-51-22-10-8-20-49(51)58(40-16-4-3-5-17-40)50-21-9-11-23-52(50)60/h6-16,18-37H,3-5,17H2,1-2H3/b30-28+
InChIKeyYLGONFDAZRKEJF-SJCQXOIGSA-N
MW804.08 g/mol
LogP16.63
Rot. Bonds5

About 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine

10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine (PubChem CID 89071110) has the molecular formula C57H45N3S and a molecular weight of 804.08 g/mol. Its IUPAC name is 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
PubChem CID89071110
Molecular FormulaC57H45N3S
Molecular Weight804.08 g/mol
Exact Mass803.33
IUPAC Name10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5N(C5=CCCCC5)c5ccccc54)c4ccccc34)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C57H45N3S/c1-57(2)46-36-38(29-33-43(46)44-34-32-41(37-47(44)57)59-53-24-12-14-26-55(53)61-56-27-15-13-25-54(56)59)28-30-39-31-35-48(45-19-7-6-18-42(39)45)60-51-22-10-8-20-49(51)58(40-16-4-3-5-17-40)50-21-9-11-23-52(50)60/h6-16,18-37H,3-5,17H2,1-2H3/b30-28+
InChIKeyYLGONFDAZRKEJF-SJCQXOIGSA-N
XLogP16.63
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.08
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-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-[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-[5-[(E)-2-[7'-(1,2-dihydrophenothiazin-10-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]naphthalen-1-yl]phenothiazine
CID 89071516
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
10-[9,9-dimethyl-7-[(E)-2-(12-phenoxazin-10-ylchrysen-6-yl)ethenyl]fluoren-2-yl]phenoxazine
CID 89071771
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
10-[4-[4-[2-(9,9-dimethyl-7-phenoxazin-10-ylfluoren-2-yl)ethenyl]phenyl]naphthalen-1-yl]phenoxazine
CID 90764809
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
5-[5-[(E)-2-[7-[2-ethenyl-3-[(Z)-prop-1-enyl]-4H-quinolin-1-yl]-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]-10-phenylphenazine
CID 89071833
10-[7'-[2-(7-phenothiazin-10-ylphenanthren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenothiazine
CID 91608306
1-[5-[2-[7-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]-4,4-dimethyl-2,3-dihydroquinoline
CID 91209856

Frequently Asked Questions

What is the IUPAC name of 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The IUPAC name of 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine (CID 89071110) is 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine.
What is the SMILES notation for 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The canonical SMILES for 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine is CC1(C)c2cc(/C=C/c3ccc(N4c5ccccc5N(C5=CCCCC5)c5ccccc54)c4ccccc34)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
The InChIKey is YLGONFDAZRKEJF-SJCQXOIGSA-N. The full InChI is InChI=1S/C57H45N3S/c1-57(2)46-36-38(29-33-43(46)44-34-32-41(37-47(44)57)59-53-24-12-14-26-55(53)61-56-27-15-13-25-54(56)59)28-30-39-31-35-48(45-19-7-6-18-42(39)45)60-51-22-10-8-20-49(51)58(40-16-4-3-5-17-40)50-21-9-11-23-52(50)60/h6-16,18-37H,3-5,17H2,1-2H3/b30-28+.
What are the key properties of 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine?
10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine has a molecular weight of 804.08 g/mol, XLogP of 16.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-[(E)-2-[4-[10-(cyclohexen-1-yl)phenazin-5-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine is sourced from PubChem (CID 89071110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).