N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine

C56H37NS — CID 176820527

IUPACN-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-13-38(14-4-1)39-23-25-43(26-24-39)50-35-36-53(55-51-21-11-12-22-54(51)58-56(50)55)57(46-34-31-44-28-27-41-17-7-8-20-49(41)52(44)37-46)45-32-29-42(30-33-45)48-19-10-9-18-47(48)40-15-5-2-6-16-40/h1-37H
InChIKeyDZJLOIMSKUIDLW-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine

N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine (PubChem CID 176820527) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
PubChem CID176820527
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC NameN-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-13-38(14-4-1)39-23-25-43(26-24-39)50-35-36-53(55-51-21-11-12-22-54(51)58-56(50)55)57(46-34-31-44-28-27-41-17-7-8-20-49(41)52(44)37-46)45-32-29-42(30-33-45)48-19-10-9-18-47(48)40-15-5-2-6-16-40/h1-37H
InChIKeyDZJLOIMSKUIDLW-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,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
CID 176821444
4-phenyl-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744420
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[4-[2-(2-naphthalen-1-ylphenyl)phenyl]phenyl]-4-phenyldibenzothiophen-1-amine
CID 168848047
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168848106
N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176821261
4-naphthalen-1-yl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 168847673
4-naphthalen-1-yl-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-amine
CID 168848036
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzothiophen-1-amine
CID 176820964
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-4-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 168847741
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yl-1-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-amine
CID 176820484
N-[4-(2-dibenzothiophen-1-ylphenyl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 168847842

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine?
The IUPAC name of N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine (CID 176820527) is N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine.
What is the SMILES notation for N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine?
The canonical SMILES for N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)c4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine?
The InChIKey is DZJLOIMSKUIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-3-13-38(14-4-1)39-23-25-43(26-24-39)50-35-36-53(55-51-21-11-12-22-54(51)58-56(50)55)57(46-34-31-44-28-27-41-17-7-8-20-49(41)52(44)37-46)45-32-29-42(30-33-45)48-19-10-9-18-47(48)40-15-5-2-6-16-40/h1-37H.
What are the key properties of N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine?
N-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-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-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine is sourced from PubChem (CID 176820527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).