N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline

C56H37NS — CID 142541696

IUPACN-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5c(-c6cccc7c6sc6ccccc67)c6ccccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-30-34-44(35-31-40)57(43-16-5-2-6-17-43)45-36-32-41(33-37-45)39-26-28-42(29-27-39)54-49-21-9-7-18-46(49)47-19-8-10-22-50(47)55(54)52-24-13-23-51-48-20-11-12-25-53(48)58-56(51)52/h1-37H
InChIKeyVIFODGMKBYRUFU-UHFFFAOYSA-N
MW755.99 g/mol
LogP16.50
Rot. Bonds7

About N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline

N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 142541696) has the molecular formula C56H37NS and a molecular weight of 755.99 g/mol. Its IUPAC name is N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline
PubChem CID142541696
Molecular FormulaC56H37NS
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC NameN-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5c(-c6cccc7c6sc6ccccc67)c6ccccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-30-34-44(35-31-40)57(43-16-5-2-6-17-43)45-36-32-41(33-37-45)39-26-28-42(29-27-39)54-49-21-9-7-18-46(49)47-19-8-10-22-50(47)55(54)52-24-13-23-51-48-20-11-12-25-53(48)58-56(51)52/h1-37H
InChIKeyVIFODGMKBYRUFU-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-(3-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064842
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064173
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-(4-dibenzothiophen-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-phenylaniline
CID 169065539
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(3-dibenzothiophen-4-ylphenyl)-9,10-diphenyl-N-(3-phenylphenyl)phenanthren-2-amine
CID 169064800
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline (CID 142541696) is N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5c(-c6cccc7c6sc6ccccc67)c6ccccc6c6ccccc56)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline?
The InChIKey is VIFODGMKBYRUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NS/c1-3-14-38(15-4-1)40-30-34-44(35-31-40)57(43-16-5-2-6-17-43)45-36-32-41(33-37-45)39-26-28-42(29-27-39)54-49-21-9-7-18-46(49)47-19-8-10-22-50(47)55(54)52-24-13-23-51-48-20-11-12-25-53(48)58-56(51)52/h1-37H.
What are the key properties of N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline?
N-[4-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline 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-[4-(10-dibenzothiophen-4-ylphenanthren-9-yl)phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 142541696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).