N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine

C46H31NS2Si — CID 148835041

IUPACN-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)cc1
InChIInChI=1S/C46H31NS2Si/c1-2-15-34(16-3-1)47(35-27-25-33(26-28-35)38-18-12-14-32-13-4-5-17-37(32)38)36-29-30-42-46(31-36)50(45-24-11-8-21-41(45)49-42)43-22-9-6-19-39(43)48-40-20-7-10-23-44(40)50/h1-31H
InChIKeyOUKRVVPRESRWDU-UHFFFAOYSA-N
MW689.98 g/mol
LogP10.28
Rot. Bonds4

About N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine

N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine (PubChem CID 148835041) has the molecular formula C46H31NS2Si and a molecular weight of 689.98 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
PubChem CID148835041
Molecular FormulaC46H31NS2Si
Molecular Weight689.98 g/mol
Exact Mass689.17
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)cc1
InChIInChI=1S/C46H31NS2Si/c1-2-15-34(16-3-1)47(35-27-25-33(26-28-35)38-18-12-14-32-13-4-5-17-37(32)38)36-29-30-42-46(31-36)50(45-24-11-8-21-41(45)49-42)43-22-9-6-19-39(43)48-40-20-7-10-23-44(40)50/h1-31H
InChIKeyOUKRVVPRESRWDU-UHFFFAOYSA-N
XLogP10.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 510.28
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]-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-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 148832286
N-(4-dibenzothiophen-4-ylphenyl)-N-phenylspiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-amine
CID 147293556
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
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
N-(4-naphthalen-1-ylphenyl)-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 121477367
4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline
CID 142716868
3-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168788673
ethane;N-(4-naphthalen-1-ylphenyl)-N,4-diphenylaniline
CID 143813904
N-[4-(3,5-diphenylphenyl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 130353837

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine (CID 148835041) is N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine is c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2S3)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine?
The InChIKey is OUKRVVPRESRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS2Si/c1-2-15-34(16-3-1)47(35-27-25-33(26-28-35)38-18-12-14-32-13-4-5-17-37(32)38)36-29-30-42-46(31-36)50(45-24-11-8-21-41(45)49-42)43-22-9-6-19-39(43)48-40-20-7-10-23-44(40)50/h1-31H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine?
N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine has a molecular weight of 689.98 g/mol, XLogP of 10.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine is sourced from PubChem (CID 148835041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).