N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine

C60H39NS — CID 169063321

IUPACN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4ccc5sc6ccccc6c5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-3-18-41(19-4-1)59-53-29-10-9-27-50(53)51-35-33-44(38-55(51)60(59)42-20-5-2-6-21-42)49-26-11-13-31-56(49)61(46-34-36-58-54(39-46)52-28-12-14-32-57(52)62-58)45-24-15-23-43(37-45)48-30-16-22-40-17-7-8-25-47(40)48/h1-39H
InChIKeyNBCROSXNMPZKSF-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

About N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine

N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine (PubChem CID 169063321) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
PubChem CID169063321
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4ccc5sc6ccccc6c5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C60H39NS/c1-3-18-41(19-4-1)59-53-29-10-9-27-50(53)51-35-33-44(38-55(51)60(59)42-20-5-2-6-21-42)49-26-11-13-31-56(49)61(46-34-36-58-54(39-46)52-28-12-14-32-57(52)62-58)45-24-15-23-43(37-45)48-30-16-22-40-17-7-8-25-47(40)48/h1-39H
InChIKeyNBCROSXNMPZKSF-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
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-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 169062575
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-1-yldibenzothiophen-3-amine
CID 169063310
2-dibenzothiophen-2-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167324684
2-dibenzothiophen-2-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 167324864
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 168767052
N-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063313
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 169061858
N-(3-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]naphthalen-1-amine
CID 169063967
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 167326130
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine (CID 169063321) is N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4ccc5sc6ccccc6c5c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine?
The InChIKey is NBCROSXNMPZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-3-18-41(19-4-1)59-53-29-10-9-27-50(53)51-35-33-44(38-55(51)60(59)42-20-5-2-6-21-42)49-26-11-13-31-56(49)61(46-34-36-58-54(39-46)52-28-12-14-32-57(52)62-58)45-24-15-23-43(37-45)48-30-16-22-40-17-7-8-25-47(40)48/h1-39H.
What are the key properties of N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine?
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 169063321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).