N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

C50H39NOSi — CID 123808366

IUPACN-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC[Si]1(C)c2ccccc2Oc2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)cc21
InChIInChI=1S/C50H39NOSi/c1-53(2)49-19-10-9-18-47(49)52-48-33-26-43(35-50(48)53)40-24-31-46(32-25-40)51(44-27-20-38(21-28-44)36-12-5-3-6-13-36)45-29-22-39(23-30-45)42-17-11-16-41(34-42)37-14-7-4-8-15-37/h3-35H,1-2H3
InChIKeyBXNKNSXZDZVBEU-UHFFFAOYSA-N
MW697.95 g/mol
LogP12.75
Rot. Bonds7

About N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline

N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 123808366) has the molecular formula C50H39NOSi and a molecular weight of 697.95 g/mol. Its IUPAC name is N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID123808366
Molecular FormulaC50H39NOSi
Molecular Weight697.95 g/mol
Exact Mass697.28
IUPAC NameN-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC[Si]1(C)c2ccccc2Oc2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)cc21
InChIInChI=1S/C50H39NOSi/c1-53(2)49-19-10-9-18-47(49)52-48-33-26-43(35-50(48)53)40-24-31-46(32-25-40)51(44-27-20-38(21-28-44)36-12-5-3-6-13-36)45-29-22-39(23-30-45)42-17-11-16-41(34-42)37-14-7-4-8-15-37/h3-35H,1-2H3
InChIKeyBXNKNSXZDZVBEU-UHFFFAOYSA-N
XLogP12.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.95
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 158849032
4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 134370557
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[3-(4-phenylphenyl)phenyl]-N-[4-[3-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]aniline
CID 58672379
4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118314823
N,N-diphenyl-4-[4-(N-[4-[3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]aniline
CID 59566446
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118134290
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
CID 123177063
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(10,10-diphenylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylthioxanthen-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylxanthen-2-yl)phenyl]-N,4-diphenylaniline
CID 159865014
N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 140711993
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
N-[4-[4-(N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 161155086

Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline (CID 123808366) is N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is C[Si]1(C)c2ccccc2Oc2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)cc21.
What is the InChIKey of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is BXNKNSXZDZVBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39NOSi/c1-53(2)49-19-10-9-18-47(49)52-48-33-26-43(35-50(48)53)40-24-31-46(32-25-40)51(44-27-20-38(21-28-44)36-12-5-3-6-13-36)45-29-22-39(23-30-45)42-17-11-16-41(34-42)37-14-7-4-8-15-37/h3-35H,1-2H3.
What are the key properties of N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline?
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 697.95 g/mol, XLogP of 12.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 123808366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).