N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine

C42H27NOS2Si — CID 148736996

IUPACN-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine
SMILESc1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)c2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C42H27NOS2Si/c1-2-12-28(13-3-1)43(29-22-24-32-31-14-4-5-15-33(31)44-34(32)26-29)30-23-25-38-42(27-30)47(41-21-11-8-18-37(41)46-38)39-19-9-6-16-35(39)45-36-17-7-10-20-40(36)47/h1-27H
InChIKeyOCBZCCZXFOTGLV-UHFFFAOYSA-N
MW653.90 g/mol
LogP9.36
Rot. Bonds3

About N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine

N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine (PubChem CID 148736996) has the molecular formula C42H27NOS2Si and a molecular weight of 653.90 g/mol. Its IUPAC name is N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine
PubChem CID148736996
Molecular FormulaC42H27NOS2Si
Molecular Weight653.90 g/mol
Exact Mass653.13
IUPAC NameN-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine
SMILESc1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)c2ccc3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C42H27NOS2Si/c1-2-12-28(13-3-1)43(29-22-24-32-31-14-4-5-15-33(31)44-34(32)26-29)30-23-25-38-42(27-30)47(41-21-11-8-18-37(41)46-38)39-19-9-6-16-35(39)45-36-17-7-10-20-40(36)47/h1-27H
InChIKeyOCBZCCZXFOTGLV-UHFFFAOYSA-N
XLogP9.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine
CID 149201955
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
N-dibenzothiophen-2-yl-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
CID 147492660
N-(10',10'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,5'-silanthrene]-1'-yl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 166012381
N-dibenzothiophen-2-yl-N,5',5'-triphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-amine;N-dibenzothiophen-4-yl-N,5',5'-triphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-amine;N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-1-amine;N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine
CID 158994897
N-phenyl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 149430365
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
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
N,N-bis(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-2-amine
CID 153221208
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
N-dibenzofuran-3-yl-N-phenyldibenzo-p-dioxin-2-amine
CID 126629752

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine?
The IUPAC name of N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine (CID 148736996) is N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine?
The canonical SMILES for N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine is c1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)c2ccc3c(c2)oc2ccccc23)cc1.
What is the InChIKey of N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine?
The InChIKey is OCBZCCZXFOTGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NOS2Si/c1-2-12-28(13-3-1)43(29-22-24-32-31-14-4-5-15-33(31)44-34(32)26-29)30-23-25-38-42(27-30)47(41-21-11-8-18-37(41)46-38)39-19-9-6-16-35(39)45-36-17-7-10-20-40(36)47/h1-27H.
What are the key properties of N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine?
N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine has a molecular weight of 653.90 g/mol, XLogP of 9.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-yl)dibenzofuran-3-amine is sourced from PubChem (CID 148736996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).