N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine

C48H31NS — CID 170137061

IUPACN-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-11-32(12-3-1)35-14-10-15-37(29-35)49(38-26-28-44-43-19-8-9-20-47(43)50-48(44)30-38)36-24-21-34(22-25-36)45-31-46-39-16-5-4-13-33(39)23-27-42(46)40-17-6-7-18-41(40)45/h1-31H
InChIKeyJCZIRRLOENWRIZ-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine

N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 170137061) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
PubChem CID170137061
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-11-32(12-3-1)35-14-10-15-37(29-35)49(38-26-28-44-43-19-8-9-20-47(43)50-48(44)30-38)36-24-21-34(22-25-36)45-31-46-39-16-5-4-13-33(39)23-27-42(46)40-17-6-7-18-41(40)45/h1-31H
InChIKeyJCZIRRLOENWRIZ-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174294085
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine (CID 170137061) is N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is JCZIRRLOENWRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-11-32(12-3-1)35-14-10-15-37(29-35)49(38-26-28-44-43-19-8-9-20-47(43)50-48(44)30-38)36-24-21-34(22-25-36)45-31-46-39-16-5-4-13-33(39)23-27-42(46)40-17-6-7-18-41(40)45/h1-31H.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine?
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 170137061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).