5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C61H56N2Si — CID 89071953

IUPAC5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESCC(C)c1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(N4c5ccccc5[Si](C)(C)c5ccccc54)ccc2-3)ccc1C1C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1C
InChIInChI=1S/C61H56N2Si/c1-40(2)52-37-42(26-32-49(52)48-34-30-46(36-41(48)3)62-55-18-10-8-16-44(55)28-29-45-17-9-11-19-56(45)62)24-25-43-27-33-50-51-35-31-47(39-54(51)61(4,5)53(50)38-43)63-57-20-12-14-22-59(57)64(6,7)60-23-15-13-21-58(60)63/h8-41,48H,1-7H3/b25-24+
InChIKeyJFJQUQFDLUIJHK-OCOZRVBESA-N
MW845.22 g/mol
LogP15.39
Rot. Bonds6

About 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 89071953) has the molecular formula C61H56N2Si and a molecular weight of 845.22 g/mol. Its IUPAC name is 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
PubChem CID89071953
Molecular FormulaC61H56N2Si
Molecular Weight845.22 g/mol
Exact Mass844.42
IUPAC Name5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
SMILESCC(C)c1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(N4c5ccccc5[Si](C)(C)c5ccccc54)ccc2-3)ccc1C1C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1C
InChIInChI=1S/C61H56N2Si/c1-40(2)52-37-42(26-32-49(52)48-34-30-46(36-41(48)3)62-55-18-10-8-16-44(55)28-29-45-17-9-11-19-56(45)62)24-25-43-27-33-50-51-35-31-47(39-54(51)61(4,5)53(50)38-43)63-57-20-12-14-22-59(57)64(6,7)60-23-15-13-21-58(60)63/h8-41,48H,1-7H3/b25-24+
InChIKeyJFJQUQFDLUIJHK-OCOZRVBESA-N
XLogP15.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.22
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The IUPAC name of 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 89071953) is 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.
What is the SMILES notation for 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The canonical SMILES for 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is CC(C)c1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(N4c5ccccc5[Si](C)(C)c5ccccc54)ccc2-3)ccc1C1C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1C.
What is the InChIKey of 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
The InChIKey is JFJQUQFDLUIJHK-OCOZRVBESA-N. The full InChI is InChI=1S/C61H56N2Si/c1-40(2)52-37-42(26-32-49(52)48-34-30-46(36-41(48)3)62-55-18-10-8-16-44(55)28-29-45-17-9-11-19-56(45)62)24-25-43-27-33-50-51-35-31-47(39-54(51)61(4,5)53(50)38-43)63-57-20-12-14-22-59(57)64(6,7)60-23-15-13-21-58(60)63/h8-41,48H,1-7H3/b25-24+.
What are the key properties of 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?
5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 845.22 g/mol, XLogP of 15.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(E)-2-[4-(4-benzo[b][1]benzazepin-11-yl-6-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-ylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 89071953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).