10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine

C59H41N2PS2 — CID 89071442

IUPAC10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc4c(c3)c3cc(N5c6ccccc6Sc6ccccc65)ccc3p4-c3ccccc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C59H41N2PS2/c1-59(2)47-35-39(26-30-43(47)44-31-28-41(37-48(44)59)61-51-18-8-12-22-57(51)64-58-23-13-9-19-52(58)61)25-24-38-27-32-53-45(34-38)46-36-40(29-33-54(46)62(53)42-14-4-3-5-15-42)60-49-16-6-10-20-55(49)63-56-21-11-7-17-50(56)60/h3-37H,1-2H3/b25-24+
InChIKeyFFVAKTRFSGPWMO-OCOZRVBESA-N
MW873.10 g/mol
LogP18.31
Rot. Bonds5

About 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine

10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine (PubChem CID 89071442) has the molecular formula C59H41N2PS2 and a molecular weight of 873.10 g/mol. Its IUPAC name is 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
PubChem CID89071442
Molecular FormulaC59H41N2PS2
Molecular Weight873.10 g/mol
Exact Mass872.24
IUPAC Name10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine
SMILESCC1(C)c2cc(/C=C/c3ccc4c(c3)c3cc(N5c6ccccc6Sc6ccccc65)ccc3p4-c3ccccc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21
InChIInChI=1S/C59H41N2PS2/c1-59(2)47-35-39(26-30-43(47)44-31-28-41(37-48(44)59)61-51-18-8-12-22-57(51)64-58-23-13-9-19-52(58)61)25-24-38-27-32-53-45(34-38)46-36-40(29-33-54(46)62(53)42-14-4-3-5-15-42)60-49-16-6-10-20-55(49)63-56-21-11-7-17-50(56)60/h3-37H,1-2H3/b25-24+
InChIKeyFFVAKTRFSGPWMO-OCOZRVBESA-N
XLogP18.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.10
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
7-[(E)-2-[2-[(E)-2-[9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]ethenyl]-5-phenylbenzo[b]phosphindol-8-yl]ethenyl]-9,9-dimethyl-N-naphthalen-2-yl-N-phenylfluoren-2-amine
CID 59245924
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-phenothiazin-10-ylphenanthren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenothiazine
CID 91608306
7-[(E)-2-[2-[(E)-2-[9,9-dimethyl-7-(N-naphthalen-1-ylanilino)fluoren-2-yl]ethenyl]-5-phenylbenzo[b]phosphindol-8-yl]ethenyl]-9,9-dimethyl-N-naphthalen-1-yl-N-phenylfluoren-2-amine
CID 59246183
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89071177
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-[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'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine
CID 91041022

Frequently Asked Questions

What is the IUPAC name of 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine?
The IUPAC name of 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine (CID 89071442) is 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine.
What is the SMILES notation for 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine?
The canonical SMILES for 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine is CC1(C)c2cc(/C=C/c3ccc4c(c3)c3cc(N5c6ccccc6Sc6ccccc65)ccc3p4-c3ccccc3)ccc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc21.
What is the InChIKey of 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine?
The InChIKey is FFVAKTRFSGPWMO-OCOZRVBESA-N. The full InChI is InChI=1S/C59H41N2PS2/c1-59(2)47-35-39(26-30-43(47)44-31-28-41(37-48(44)59)61-51-18-8-12-22-57(51)64-58-23-13-9-19-52(58)61)25-24-38-27-32-53-45(34-38)46-36-40(29-33-54(46)62(53)42-14-4-3-5-15-42)60-49-16-6-10-20-55(49)63-56-21-11-7-17-50(56)60/h3-37H,1-2H3/b25-24+.
What are the key properties of 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine?
10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine has a molecular weight of 873.10 g/mol, XLogP of 18.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[8-[(E)-2-(9,9-dimethyl-7-phenothiazin-10-ylfluoren-2-yl)ethenyl]-5-phenylbenzo[b]phosphindol-2-yl]phenothiazine is sourced from PubChem (CID 89071442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).