N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine

C56H37NS — CID 168789429

IUPACN-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-3-17-38(18-4-1)43-22-9-12-27-49(43)55-45(39-19-5-2-6-20-39)28-15-30-52(55)57(53-31-16-29-50-48-26-13-14-32-54(48)58-56(50)53)42-35-33-40(34-36-42)51-37-41-21-7-8-23-44(41)46-24-10-11-25-47(46)51/h1-37H
InChIKeyRFNOIPYZXVSXLB-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine

N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine (PubChem CID 168789429) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
PubChem CID168789429
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-3-17-38(18-4-1)43-22-9-12-27-49(43)55-45(39-19-5-2-6-20-39)28-15-30-52(55)57(53-31-16-29-50-48-26-13-14-32-54(48)58-56(50)53)42-35-33-40(34-36-42)51-37-41-21-7-8-23-44(41)46-24-10-11-25-47(46)51/h1-37H
InChIKeyRFNOIPYZXVSXLB-UHFFFAOYSA-N
XLogP16.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 516.50
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-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
N-(4-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168790748
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(3-naphthalen-1-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168791000
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-[2-(4-phenylphenyl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789332
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235379
3-dibenzothiophen-3-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274580
N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789139
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine (CID 168789429) is N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine is c1ccc(-c2ccccc2-c2c(-c3ccccc3)cccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine?
The InChIKey is RFNOIPYZXVSXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-3-17-38(18-4-1)43-22-9-12-27-49(43)55-45(39-19-5-2-6-20-39)28-15-30-52(55)57(53-31-16-29-50-48-26-13-14-32-54(48)58-56(50)53)42-35-33-40(34-36-42)51-37-41-21-7-8-23-44(41)46-24-10-11-25-47(46)51/h1-37H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine?
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine has a molecular weight of 755.99 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 168789429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).