5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile

C62H42N4Si2 — CID 160565485

IUPAC5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1cc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccc1-c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1C#N
InChIInChI=1S/C62H42N4Si2/c1-64-54-43-47(66-57-32-16-20-36-61(57)68(50-26-10-4-11-27-50,51-28-12-5-13-29-51)62-37-21-17-33-58(62)66)39-41-53(54)52-40-38-46(42-45(52)44-63)65-55-30-14-18-34-59(55)67(48-22-6-2-7-23-48,49-24-8-3-9-25-49)60-35-19-15-31-56(60)65/h2-43H
InChIKeyHBSBSCMLACMUBN-UHFFFAOYSA-N
MW899.22 g/mol
LogP10.10
Rot. Bonds7

About 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile

5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile (PubChem CID 160565485) has the molecular formula C62H42N4Si2 and a molecular weight of 899.22 g/mol. Its IUPAC name is 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile.

Molecular Properties

Compound Name5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile
PubChem CID160565485
Molecular FormulaC62H42N4Si2
Molecular Weight899.22 g/mol
Exact Mass898.29
IUPAC Name5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile
SMILES[C-]#[N+]c1cc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccc1-c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1C#N
InChIInChI=1S/C62H42N4Si2/c1-64-54-43-47(66-57-32-16-20-36-61(57)68(50-26-10-4-11-27-50,51-28-12-5-13-29-51)62-37-21-17-33-58(62)66)39-41-53(54)52-40-38-46(42-45(52)44-63)65-55-30-14-18-34-59(55)67(48-22-6-2-7-23-48,49-24-8-3-9-25-49)60-35-19-15-31-56(60)65/h2-43H
InChIKeyHBSBSCMLACMUBN-UHFFFAOYSA-N
XLogP10.10
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.22
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile with MolForge

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Related Compounds

5-[4-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-methylphenyl]-3-methylphenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 140856445
5-(9H-acridin-10-yl)-2-[4-(9H-acridin-10-yl)-2-cyanophenyl]benzonitrile
CID 130419594
2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
CID 159511470
6-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]pyridine-2-carbonitrile
CID 153487895
7-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 140820690
5-[3-[9,9-bis(4-methylphenyl)acridin-10-yl]phenyl]-10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasiline;5-[3-(2,7-dimethyl-9,9-diphenylacridin-10-yl)phenyl]-10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasiline;4-(9,9-diphenylacridin-10-yl)-2-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-5-isocyanobenzonitrile;5-[6-(9,9-diphenylacridin-10-yl)-4-phenyl-2-pyridinyl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 159147874
6-[3-[3-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 153487840
2-[4-[2-iminophosphanyl-7-(N-phenylanilino)carbazol-9-yl]-2-isocyanophenyl]-5-[2-methyl-7-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 159919783
5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163484583
5-[2-[5-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]-4-pyridinyl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 153433654
5-[3-[10,10-bis(4-methylphenyl)benzo[b][1,4]benzazasilin-5-yl]phenyl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 140856458
5,10-diphenyl-10-(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzo[b][1,4]benzazasiline
CID 140886971

Frequently Asked Questions

What is the IUPAC name of 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile?
The IUPAC name of 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile (CID 160565485) is 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile.
What is the SMILES notation for 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile?
The canonical SMILES for 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile is [C-]#[N+]c1cc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)ccc1-c1ccc(N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)cc1C#N.
What is the InChIKey of 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile?
The InChIKey is HBSBSCMLACMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4Si2/c1-64-54-43-47(66-57-32-16-20-36-61(57)68(50-26-10-4-11-27-50,51-28-12-5-13-29-51)62-37-21-17-33-58(62)66)39-41-53(54)52-40-38-46(42-45(52)44-63)65-55-30-14-18-34-59(55)67(48-22-6-2-7-23-48,49-24-8-3-9-25-49)60-35-19-15-31-56(60)65/h2-43H.
What are the key properties of 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile?
5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile has a molecular weight of 899.22 g/mol, XLogP of 10.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-[4-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-2-isocyanophenyl]benzonitrile is sourced from PubChem (CID 160565485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).