10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine

C61H48N2S — CID 91615182

IUPAC10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
SMILESCC1(C)c2cc(C=Cc3ccc(-c4ccc(N5c6ccccc6C=Cc6ccccc65)c5ccccc45)cc3)ccc2-c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc21
InChIInChI=1S/C61H48N2S/c1-61(2)52-39-42(29-35-49(52)50-36-34-46(40-53(50)61)62-57-21-11-13-23-59(57)64(3,4)60-24-14-12-22-58(60)62)26-25-41-27-30-43(31-28-41)47-37-38-56(51-18-8-7-17-48(47)51)63-54-19-9-5-15-44(54)32-33-45-16-6-10-20-55(45)63/h5-40H,1-4H3
InChIKeyYPTCNVUQGREZNZ-UHFFFAOYSA-N
MW841.14 g/mol
LogP17.20
Rot. Bonds5

About 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine

10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine (PubChem CID 91615182) has the molecular formula C61H48N2S and a molecular weight of 841.14 g/mol. Its IUPAC name is 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine.

Molecular Properties

Compound Name10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
PubChem CID91615182
Molecular FormulaC61H48N2S
Molecular Weight841.14 g/mol
Exact Mass840.35
IUPAC Name10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
SMILESCC1(C)c2cc(C=Cc3ccc(-c4ccc(N5c6ccccc6C=Cc6ccccc65)c5ccccc45)cc3)ccc2-c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc21
InChIInChI=1S/C61H48N2S/c1-61(2)52-39-42(29-35-49(52)50-36-34-46(40-53(50)61)62-57-21-11-13-23-59(57)64(3,4)60-24-14-12-22-58(60)62)26-25-41-27-30-43(31-28-41)47-37-38-56(51-18-8-7-17-48(47)51)63-54-19-9-5-15-44(54)32-33-45-16-6-10-20-55(45)63/h5-40H,1-4H3
InChIKeyYPTCNVUQGREZNZ-UHFFFAOYSA-N
XLogP17.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.14
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[4-[4-[2-(9,9-dimethyl-7-phenoxazin-10-ylfluoren-2-yl)ethenyl]phenyl]naphthalen-1-yl]phenoxazine
CID 90764809
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-[(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-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89071177
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
10-[4-[4-[(E)-2-[7-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]naphthalen-1-yl]-9,9-dimethylacridine
CID 89070905
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
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
10-[4-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]phenyl]-9H-acridine
CID 89070887
ethane;5-methyl-10-[7'-[(E)-2-[4-[4-(10-phenylphenazin-5-yl)naphthalen-1-yl]phenyl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]phenazine
CID 143984217
1-[5-[2-[7-(2,2-dimethylquinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]-2,2-dimethylquinoline
CID 91217577
5-[4-[4-[2-[9,9-dimethyl-7-(1-methyl-10-phenyl-1,2-dihydrophenazin-5-yl)fluoren-2-yl]ethenyl]phenyl]naphthalen-1-yl]spiro[benzo[b][1,4]benzazasiline-10,1'-silolane]
CID 90758390

Frequently Asked Questions

What is the IUPAC name of 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine?
The IUPAC name of 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) is 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine.
What is the SMILES notation for 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine?
The canonical SMILES for 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine is CC1(C)c2cc(C=Cc3ccc(-c4ccc(N5c6ccccc6C=Cc6ccccc65)c5ccccc45)cc3)ccc2-c2ccc(N3c4ccccc4S(C)(C)c4ccccc43)cc21.
What is the InChIKey of 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine?
The InChIKey is YPTCNVUQGREZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2S/c1-61(2)52-39-42(29-35-49(52)50-36-34-46(40-53(50)61)62-57-21-11-13-23-59(57)64(3,4)60-24-14-12-22-58(60)62)26-25-41-27-30-43(31-28-41)47-37-38-56(51-18-8-7-17-48(47)51)63-54-19-9-5-15-44(54)32-33-45-16-6-10-20-55(45)63/h5-40H,1-4H3.
What are the key properties of 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine?
10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine has a molecular weight of 841.14 g/mol, XLogP of 17.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine is sourced from PubChem (CID 91615182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).