10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine

C60H50N2S — CID 173481276

IUPAC10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine
SMILESC=C(C=C1/C(=C\C)c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc2C1(C)C)/C=C/c1ccc2c(ccc3cc(N4c5ccccc5C=Cc5ccccc54)ccc32)c1
InChIInChI=1S/C60H50N2S/c1-7-48-51-35-32-47(62-56-20-12-14-22-58(56)63(5,6)59-23-15-13-21-57(59)62)39-53(51)60(3,4)52(48)36-40(2)24-25-41-26-33-49-44(37-41)29-30-45-38-46(31-34-50(45)49)61-54-18-10-8-16-42(54)27-28-43-17-9-11-19-55(43)61/h7-39H,2H2,1,3-6H3/b25-24+,48-7-,52-36?
InChIKeyXJJBJCFEEFGNIV-PJSFVQLYSA-N
MW831.14 g/mol
LogP17.10
Rot. Bonds5

About 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine

10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine (PubChem CID 173481276) has the molecular formula C60H50N2S and a molecular weight of 831.14 g/mol. Its IUPAC name is 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine.

Molecular Properties

Compound Name10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine
PubChem CID173481276
Molecular FormulaC60H50N2S
Molecular Weight831.14 g/mol
Exact Mass830.37
IUPAC Name10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine
SMILESC=C(C=C1/C(=C\C)c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc2C1(C)C)/C=C/c1ccc2c(ccc3cc(N4c5ccccc5C=Cc5ccccc54)ccc32)c1
InChIInChI=1S/C60H50N2S/c1-7-48-51-35-32-47(62-56-20-12-14-22-58(56)63(5,6)59-23-15-13-21-57(59)62)39-53(51)60(3,4)52(48)36-40(2)24-25-41-26-33-49-44(37-41)29-30-45-38-46(31-34-50(45)49)61-54-18-10-8-16-42(54)27-28-43-17-9-11-19-55(43)61/h7-39H,2H2,1,3-6H3/b25-24+,48-7-,52-36?
InChIKeyXJJBJCFEEFGNIV-PJSFVQLYSA-N
XLogP17.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.14
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
CID 91615182
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
5-phenyl-10-[7-[6-[2-(7,9,9-trimethylfluoren-2-yl)ethenyl]naphthalen-2-yl]phenanthren-2-yl]phenazine
CID 90848407
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'-[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
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-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
11-(5-benzo[b][1]benzazepin-11-yl-8,8,21,21-tetramethyl-18-hexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaenyl)benzo[b][1]benzazepine
CID 59182251
11-[6-benzo[b][1]benzazepin-11-yl-9,10-di(phenanthren-9-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 59220256
(2Z,3E)-3-ethylidene-1,1-dimethyl-2-(2-methylprop-2-enylidene)indene
CID 143938225
11-[7-[(E)-2-[7-(10-cyclohexa-2,4-dien-1-ylphenazin-5-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenanthren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89071630
11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89070967

Frequently Asked Questions

What is the IUPAC name of 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine?
The IUPAC name of 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine (CID 173481276) is 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine.
What is the SMILES notation for 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine?
The canonical SMILES for 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine is C=C(C=C1/C(=C\C)c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc2C1(C)C)/C=C/c1ccc2c(ccc3cc(N4c5ccccc5C=Cc5ccccc54)ccc32)c1.
What is the InChIKey of 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine?
The InChIKey is XJJBJCFEEFGNIV-PJSFVQLYSA-N. The full InChI is InChI=1S/C60H50N2S/c1-7-48-51-35-32-47(62-56-20-12-14-22-58(56)63(5,6)59-23-15-13-21-57(59)62)39-53(51)60(3,4)52(48)36-40(2)24-25-41-26-33-49-44(37-41)29-30-45-38-46(31-34-50(45)49)61-54-18-10-8-16-42(54)27-28-43-17-9-11-19-55(43)61/h7-39H,2H2,1,3-6H3/b25-24+,48-7-,52-36?.
What are the key properties of 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine?
10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine has a molecular weight of 831.14 g/mol, XLogP of 17.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1E)-2-[(E)-4-(7-benzo[b][1]benzazepin-11-ylphenanthren-2-yl)-2-methylidenebut-3-enylidene]-1-ethylidene-3,3-dimethylinden-5-yl]-5,5-dimethylphenothiazine is sourced from PubChem (CID 173481276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).