N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine

C46H29NS — CID 58462027

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-25-36(26-22-31)47(42-28-24-34-20-19-32-11-6-12-33-23-27-41(42)45(34)44(32)33)37-14-7-13-35(29-37)38-16-8-17-40-39-15-4-5-18-43(39)48-46(38)40/h1-29H
InChIKeyXWHPPHFXPNVCHI-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.76
Rot. Bonds5

About N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine (PubChem CID 58462027) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
PubChem CID58462027
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-25-36(26-22-31)47(42-28-24-34-20-19-32-11-6-12-33-23-27-41(42)45(34)44(32)33)37-14-7-13-35(29-37)38-16-8-17-40-39-15-4-5-18-43(39)48-46(38)40/h1-29H
InChIKeyXWHPPHFXPNVCHI-UHFFFAOYSA-N
XLogP13.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(3-methylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-phenylpyren-1-amine
CID 159949961
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2,4-diphenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 157248341
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
4-dibenzothiophen-4-yl-N-naphthalen-2-yl-N-[3-[2-[N-naphthalen-2-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]naphthalen-1-amine
CID 167086388
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine (CID 58462027) is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4sc4ccccc45)c3)c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
The InChIKey is XWHPPHFXPNVCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-25-36(26-22-31)47(42-28-24-34-20-19-32-11-6-12-33-23-27-41(42)45(34)44(32)33)37-14-7-13-35(29-37)38-16-8-17-40-39-15-4-5-18-43(39)48-46(38)40/h1-29H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine has a molecular weight of 627.81 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)pyren-1-amine is sourced from PubChem (CID 58462027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).