N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine

C48H31NS2Si — CID 147293556

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C48H31NS2Si/c1-2-13-33(14-3-1)49(34-27-25-32(26-28-34)36-17-12-18-40-37-15-4-6-19-41(37)51-48(36)40)35-29-30-39-38-16-5-9-22-44(38)52(47(39)31-35)45-23-10-7-20-42(45)50-43-21-8-11-24-46(43)52/h1-31H
InChIKeyCURDJLLDOJRMBF-UHFFFAOYSA-N
MW714.00 g/mol
LogP11.01
Rot. Bonds4

About N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine (PubChem CID 147293556) has the molecular formula C48H31NS2Si and a molecular weight of 714.00 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
PubChem CID147293556
Molecular FormulaC48H31NS2Si
Molecular Weight714.00 g/mol
Exact Mass713.17
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C48H31NS2Si/c1-2-13-33(14-3-1)49(34-27-25-32(26-28-34)36-17-12-18-40-37-15-4-6-19-41(37)51-48(36)40)35-29-30-39-38-16-5-9-22-44(38)52(47(39)31-35)45-23-10-7-20-42(45)50-43-21-8-11-24-46(43)52/h1-31H
InChIKeyCURDJLLDOJRMBF-UHFFFAOYSA-N
XLogP11.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.00
LogP ≤ 511.01
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
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
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-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
CID 148835041
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
N-dibenzothiophen-2-yl-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
CID 147492660
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,4-diphenylphenyl)phenyl]-4-phenylaniline
CID 164831578
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine (CID 147293556) is N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine is c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine?
The InChIKey is CURDJLLDOJRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS2Si/c1-2-13-33(14-3-1)49(34-27-25-32(26-28-34)36-17-12-18-40-37-15-4-6-19-41(37)51-48(36)40)35-29-30-39-38-16-5-9-22-44(38)52(47(39)31-35)45-23-10-7-20-42(45)50-43-21-8-11-24-46(43)52/h1-31H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine has a molecular weight of 714.00 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine is sourced from PubChem (CID 147293556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).