N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine

C50H33NOSSi — CID 149266250

IUPACN-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)Oc3ccccc3[Si]43c4ccccc4Sc4ccccc43)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C50H33NOSSi/c1-2-15-37(16-3-1)51(42-32-36-14-4-5-17-39(36)40-18-6-7-19-41(40)42)38-29-26-34(27-30-38)35-28-31-48-44(33-35)52-43-20-8-11-23-47(43)54(48)49-24-12-9-21-45(49)53-46-22-10-13-25-50(46)54/h1-33H
InChIKeyXQEVPLSSXLMEFK-UHFFFAOYSA-N
MW723.97 g/mol
LogP11.08
Rot. Bonds4

About N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine

N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine (PubChem CID 149266250) has the molecular formula C50H33NOSSi and a molecular weight of 723.97 g/mol. Its IUPAC name is N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine
PubChem CID149266250
Molecular FormulaC50H33NOSSi
Molecular Weight723.97 g/mol
Exact Mass723.21
IUPAC NameN-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)Oc3ccccc3[Si]43c4ccccc4Sc4ccccc43)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C50H33NOSSi/c1-2-15-37(16-3-1)51(42-32-36-14-4-5-17-39(36)40-18-6-7-19-41(40)42)38-29-26-34(27-30-38)35-28-31-48-44(33-35)52-43-20-8-11-23-47(43)54(48)49-24-12-9-21-45(49)53-46-22-10-13-25-50(46)54/h1-33H
InChIKeyXQEVPLSSXLMEFK-UHFFFAOYSA-N
XLogP11.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.97
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine
CID 149114646
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
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
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 140728891
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine (CID 149266250) is N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine is c1ccc(N(c2ccc(-c3ccc4c(c3)Oc3ccccc3[Si]43c4ccccc4Sc4ccccc43)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine?
The InChIKey is XQEVPLSSXLMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NOSSi/c1-2-15-37(16-3-1)51(42-32-36-14-4-5-17-39(36)40-18-6-7-19-41(40)42)38-29-26-34(27-30-38)35-28-31-48-44(33-35)52-43-20-8-11-23-47(43)54(48)49-24-12-9-21-45(49)53-46-22-10-13-25-50(46)54/h1-33H.
What are the key properties of N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine?
N-phenyl-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine has a molecular weight of 723.97 g/mol, XLogP of 11.08, 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-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3'-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 149266250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).