2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine

C56H37NS — CID 156558364

IUPAC2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5cc(-c6ccccc6)ccc45)cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-4-14-38(15-5-1)41-24-29-46(30-25-41)57(47-31-26-42(27-32-47)39-16-6-2-7-17-39)54-37-45(36-53-50-22-12-13-23-55(50)58-56(53)54)51-35-44-20-10-11-21-48(44)52-34-43(28-33-49(51)52)40-18-8-3-9-19-40/h1-37H
InChIKeyLILPSUZLXGXLLK-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine

2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine (PubChem CID 156558364) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound Name2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
PubChem CID156558364
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC Name2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5cc(-c6ccccc6)ccc45)cc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H37NS/c1-4-14-38(15-5-1)41-24-29-46(30-25-41)57(47-31-26-42(27-32-47)39-16-6-2-7-17-39)54-37-45(36-53-50-22-12-13-23-55(50)58-56(53)54)51-35-44-20-10-11-21-48(44)52-34-43(28-33-49(51)52)40-18-8-3-9-19-40/h1-37H
InChIKeyLILPSUZLXGXLLK-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-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167233880
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167234194
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167235077
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235379
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine?
The IUPAC name of 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine (CID 156558364) is 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5cc(-c6ccccc6)ccc45)cc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine?
The InChIKey is LILPSUZLXGXLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-4-14-38(15-5-1)41-24-29-46(30-25-41)57(47-31-26-42(27-32-47)39-16-6-2-7-17-39)54-37-45(36-53-50-22-12-13-23-55(50)58-56(53)54)51-35-44-20-10-11-21-48(44)52-34-43(28-33-49(51)52)40-18-8-3-9-19-40/h1-37H.
What are the key properties of 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine?
2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)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 2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 156558364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).