N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline

C66H43NS — CID 169062575

IUPACN-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-20-45(21-4-1)64-59-33-10-9-31-56(59)57-40-39-49(43-61(57)65(64)46-22-5-2-6-23-46)54-30-11-13-37-62(54)67(50-27-15-25-47(41-50)53-34-17-24-44-19-7-8-29-52(44)53)51-28-16-26-48(42-51)55-35-18-36-60-58-32-12-14-38-63(58)68-66(55)60/h1-43H
InChIKeyCYJIRDQDMSRTBC-UHFFFAOYSA-N
MW882.14 g/mol
LogP19.32
Rot. Bonds8

About N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline

N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline (PubChem CID 169062575) has the molecular formula C66H43NS and a molecular weight of 882.14 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline
PubChem CID169062575
Molecular FormulaC66H43NS
Molecular Weight882.14 g/mol
Exact Mass881.31
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline
SMILESc1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C66H43NS/c1-3-20-45(21-4-1)64-59-33-10-9-31-56(59)57-40-39-49(43-61(57)65(64)46-22-5-2-6-23-46)54-30-11-13-37-62(54)67(50-27-15-25-47(41-50)53-34-17-24-44-19-7-8-29-52(44)53)51-28-16-26-48(42-51)55-35-18-36-60-58-32-12-14-38-63(58)68-66(55)60/h1-43H
InChIKeyCYJIRDQDMSRTBC-UHFFFAOYSA-N
XLogP19.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.14
LogP ≤ 519.32
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-(3-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]naphthalen-1-amine
CID 169063967
N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-2-amine
CID 169063321
2-dibenzothiophen-2-yl-N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767309
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-(9,10-diphenylphenanthren-2-yl)phenyl]-6-phenylnaphthalen-2-amine
CID 169062517
N-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
N-(3-dibenzothiophen-4-ylphenyl)-9,10-diphenyl-N-(3-phenylphenyl)phenanthren-2-amine
CID 169064800

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline (CID 169062575) is N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4cccc(-c5cccc6c5sc5ccccc56)c4)ccc3c3ccccc23)cc1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline?
The InChIKey is CYJIRDQDMSRTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43NS/c1-3-20-45(21-4-1)64-59-33-10-9-31-56(59)57-40-39-49(43-61(57)65(64)46-22-5-2-6-23-46)54-30-11-13-37-62(54)67(50-27-15-25-47(41-50)53-34-17-24-44-19-7-8-29-52(44)53)51-28-16-26-48(42-51)55-35-18-36-60-58-32-12-14-38-63(58)68-66(55)60/h1-43H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline?
N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline has a molecular weight of 882.14 g/mol, XLogP of 19.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-2-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 169062575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).