N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine

C48H31NS — CID 166566603

IUPACN-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C48H31NS/c1-2-12-33-27-35(24-23-32(33)11-1)34-14-9-16-38(28-34)49(40-25-26-48-46(31-40)44-21-7-8-22-47(44)50-48)39-17-10-15-36(29-39)45-30-37-13-3-4-18-41(37)42-19-5-6-20-43(42)45/h1-31H
InChIKeyFBAYLSMUUKTEHJ-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine

N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine (PubChem CID 166566603) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
PubChem CID166566603
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
SMILESc1cc(-c2ccc3ccccc3c2)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C48H31NS/c1-2-12-33-27-35(24-23-32(33)11-1)34-14-9-16-38(28-34)49(40-25-26-48-46(31-40)44-21-7-8-22-47(44)50-48)39-17-10-15-36(29-39)45-30-37-13-3-4-18-41(37)42-19-5-6-20-43(42)45/h1-31H
InChIKeyFBAYLSMUUKTEHJ-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-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767596
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
3-N-dibenzothiophen-2-yl-5-phenanthren-9-yl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 162770381
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine (CID 166566603) is N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine is c1cc(-c2ccc3ccccc3c2)cc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is FBAYLSMUUKTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-12-33-27-35(24-23-32(33)11-1)34-14-9-16-38(28-34)49(40-25-26-48-46(31-40)44-21-7-8-22-47(44)50-48)39-17-10-15-36(29-39)45-30-37-13-3-4-18-41(37)42-19-5-6-20-43(42)45/h1-31H.
What are the key properties of N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine?
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-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-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 166566603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).