N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine

C42H29NOSSi — CID 149114646

IUPACN-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C42H29NOSSi/c1-3-13-30(14-4-1)31-23-25-33(26-24-31)43(32-15-5-2-6-16-32)34-27-28-36-42(29-34)46(39-20-10-7-17-35(39)44-36)40-21-11-8-18-37(40)45-38-19-9-12-22-41(38)46/h1-29H
InChIKeyQYDDKVDQJAXKAV-UHFFFAOYSA-N
MW623.85 g/mol
LogP8.77
Rot. Bonds4

About N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine

N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine (PubChem CID 149114646) has the molecular formula C42H29NOSSi and a molecular weight of 623.85 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine
PubChem CID149114646
Molecular FormulaC42H29NOSSi
Molecular Weight623.85 g/mol
Exact Mass623.17
IUPAC NameN-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C42H29NOSSi/c1-3-13-30(14-4-1)31-23-25-33(26-24-31)43(32-15-5-2-6-16-32)34-27-28-36-42(29-34)46(39-20-10-7-17-35(39)44-36)40-21-11-8-18-37(40)45-38-19-9-12-22-41(38)46/h1-29H
InChIKeyQYDDKVDQJAXKAV-UHFFFAOYSA-N
XLogP8.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 148832286
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 149430365
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 153221208
N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine
CID 149266250
N-(3,4-diphenylphenyl)-N-phenylspiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-2'-amine
CID 147100585
N,N-bis(4-phenylphenyl)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-2-amine;N-[4-(5',5'-diphenylspiro[benzo[b][1,4]benzoxasiline-10,10'-silanthrene]-3-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine;N,4-diphenyl-N-[4-(10,10'-spirobi[benzo[b][1,4]benzoxasiline]-2-yl)phenyl]aniline;N-naphthalen-1-yl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-amine
CID 162240737
N-[4-(10,10-dimethylbenzo[b][1,4]benzothiasilin-2-yl)phenyl]-N,4-diphenylaniline
CID 123177063
N-phenyl-N-(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
CID 166025194
N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine
CID 148736996
N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine
CID 148686419
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-dibenzothiophen-2-yl-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
CID 147492660

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine (CID 149114646) is N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4Sc4ccccc43)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine?
The InChIKey is QYDDKVDQJAXKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NOSSi/c1-3-13-30(14-4-1)31-23-25-33(26-24-31)43(32-15-5-2-6-16-32)34-27-28-36-42(29-34)46(39-20-10-7-17-35(39)44-36)40-21-11-8-18-37(40)45-38-19-9-12-22-41(38)46/h1-29H.
What are the key properties of N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine?
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine has a molecular weight of 623.85 g/mol, XLogP of 8.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine is sourced from PubChem (CID 149114646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).