[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate

C60H42N2O2S — CID 58058807

IUPAC[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C60H42N2O2S/c1-40(2)60(63)64-50-38-36-49(37-39-50)62(57-22-10-15-44-13-4-6-17-52(44)57)47-32-26-42(27-33-47)41-24-30-46(31-25-41)61(56-21-9-14-43-12-3-5-16-51(43)56)48-34-28-45(29-35-48)53-19-11-20-55-54-18-7-8-23-58(54)65-59(53)55/h3-39H,1H2,2H3
InChIKeyQLBOTPPIHRCKER-UHFFFAOYSA-N
MW855.08 g/mol
LogP17.12
Rot. Bonds10

About [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate

[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate (PubChem CID 58058807) has the molecular formula C60H42N2O2S and a molecular weight of 855.08 g/mol. Its IUPAC name is [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate
PubChem CID58058807
Molecular FormulaC60H42N2O2S
Molecular Weight855.08 g/mol
Exact Mass854.30
IUPAC Name[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C60H42N2O2S/c1-40(2)60(63)64-50-38-36-49(37-39-50)62(57-22-10-15-44-13-4-6-17-52(44)57)47-32-26-42(27-33-47)41-24-30-46(31-25-41)61(56-21-9-14-43-12-3-5-16-51(43)56)48-34-28-45(29-35-48)53-19-11-20-55-54-18-7-8-23-58(54)65-59(53)55/h3-39H,1H2,2H3
InChIKeyQLBOTPPIHRCKER-UHFFFAOYSA-N
XLogP17.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.08
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501487
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-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172500791
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-N,N-diphenylaniline;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 158103860
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-(4-naphthalen-1-ylphenyl)-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167397344
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3-naphthalen-1-yl-4-phenylphenyl)phenyl]-2-phenylaniline
CID 164831984

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate (CID 58058807) is [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate?
The InChIKey is QLBOTPPIHRCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2O2S/c1-40(2)60(63)64-50-38-36-49(37-39-50)62(57-22-10-15-44-13-4-6-17-52(44)57)47-32-26-42(27-33-47)41-24-30-46(31-25-41)61(56-21-9-14-43-12-3-5-16-51(43)56)48-34-28-45(29-35-48)53-19-11-20-55-54-18-7-8-23-58(54)65-59(53)55/h3-39H,1H2,2H3.
What are the key properties of [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate?
[4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate has a molecular weight of 855.08 g/mol, XLogP of 17.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-dibenzothiophen-4-yl-N-naphthalen-1-ylanilino)phenyl]-N-naphthalen-1-ylanilino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58058807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).