N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline

C60H37NS2 — CID 118214585

IUPACN,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc12
InChIInChI=1S/C60H37NS2/c1-2-11-49-47(9-1)48-10-3-4-12-50(48)54-35-41(23-32-51(49)54)38-17-26-44(27-18-38)61(45-28-19-39(20-29-45)42-24-33-59-55(36-42)52-13-5-7-15-57(52)62-59)46-30-21-40(22-31-46)43-25-34-60-56(37-43)53-14-6-8-16-58(53)63-60/h1-37H
InChIKeyHAEFOKQVKAVSCY-UHFFFAOYSA-N
MW836.10 g/mol
LogP18.35
Rot. Bonds6

About N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline

N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline (PubChem CID 118214585) has the molecular formula C60H37NS2 and a molecular weight of 836.10 g/mol. Its IUPAC name is N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline.

Molecular Properties

Compound NameN,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
PubChem CID118214585
Molecular FormulaC60H37NS2
Molecular Weight836.10 g/mol
Exact Mass835.24
IUPAC NameN,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
SMILESc1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc12
InChIInChI=1S/C60H37NS2/c1-2-11-49-47(9-1)48-10-3-4-12-50(48)54-35-41(23-32-51(49)54)38-17-26-44(27-18-38)61(45-28-19-39(20-29-45)42-24-33-59-55(36-42)52-13-5-7-15-57(52)62-59)46-30-21-40(22-31-46)43-25-34-60-56(37-43)53-14-6-8-16-58(53)63-60/h1-37H
InChIKeyHAEFOKQVKAVSCY-UHFFFAOYSA-N
XLogP18.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.10
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-N,N-diphenylaniline
CID 121383193
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,10-bis(ethenyl)phenanthren-2-amine
CID 134444644
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline?
The IUPAC name of N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline (CID 118214585) is N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline.
What is the SMILES notation for N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline?
The canonical SMILES for N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline is c1ccc2c(c1)sc1ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc12.
What is the InChIKey of N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline?
The InChIKey is HAEFOKQVKAVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37NS2/c1-2-11-49-47(9-1)48-10-3-4-12-50(48)54-35-41(23-32-51(49)54)38-17-26-44(27-18-38)61(45-28-19-39(20-29-45)42-24-33-59-55(36-42)52-13-5-7-15-57(52)62-59)46-30-21-40(22-31-46)43-25-34-60-56(37-43)53-14-6-8-16-58(53)63-60/h1-37H.
What are the key properties of N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline?
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline has a molecular weight of 836.10 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline is sourced from PubChem (CID 118214585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).