N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine

C58H42N2S — CID 177098538

IUPACN-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3cccc(-c4cccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc5-c5ccccc5)c4)c3)cc2)C=C1
InChIInChI=1S/C58H42N2S/c1-4-16-42(17-5-1)55-38-46-18-10-11-19-47(46)39-56(55)60(52-34-35-54-53-28-12-13-29-57(53)61-58(54)40-52)51-27-15-22-45(37-51)44-21-14-20-43(36-44)41-30-32-50(33-31-41)59(48-23-6-2-7-24-48)49-25-8-3-9-26-49/h1-25,27-40,49H,26H2
InChIKeyILBPXEZCPBYNFQ-UHFFFAOYSA-N
MW799.06 g/mol
LogP16.70
Rot. Bonds9

About N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine

N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine (PubChem CID 177098538) has the molecular formula C58H42N2S and a molecular weight of 799.06 g/mol. Its IUPAC name is N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
PubChem CID177098538
Molecular FormulaC58H42N2S
Molecular Weight799.06 g/mol
Exact Mass798.31
IUPAC NameN-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
SMILESC1=CCC(N(c2ccccc2)c2ccc(-c3cccc(-c4cccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc5-c5ccccc5)c4)c3)cc2)C=C1
InChIInChI=1S/C58H42N2S/c1-4-16-42(17-5-1)55-38-46-18-10-11-19-47(46)39-56(55)60(52-34-35-54-53-28-12-13-29-57(53)61-58(54)40-52)51-27-15-22-45(37-51)44-21-14-20-43(36-44)41-30-32-50(33-31-41)59(48-23-6-2-7-24-48)49-25-8-3-9-26-49/h1-25,27-40,49H,26H2
InChIKeyILBPXEZCPBYNFQ-UHFFFAOYSA-N
XLogP16.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.06
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098532
2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955338
N-(2,6-diphenylphenyl)-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177128358
N-dibenzothiophen-3-yl-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235005
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235827
N-(3-dibenzofuran-3-ylphenyl)-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234545
N-dibenzothiophen-2-yl-N-[2-phenyl-4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 155122836
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
CID 144658897

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine (CID 177098538) is N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine is C1=CCC(N(c2ccccc2)c2ccc(-c3cccc(-c4cccc(N(c5ccc6c(c5)sc5ccccc56)c5cc6ccccc6cc5-c5ccccc5)c4)c3)cc2)C=C1.
What is the InChIKey of N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
The InChIKey is ILBPXEZCPBYNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2S/c1-4-16-42(17-5-1)55-38-46-18-10-11-19-47(46)39-56(55)60(52-34-35-54-53-28-12-13-29-57(53)61-58(54)40-52)51-27-15-22-45(37-51)44-21-14-20-43(36-44)41-30-32-50(33-31-41)59(48-23-6-2-7-24-48)49-25-8-3-9-26-49/h1-25,27-40,49H,26H2.
What are the key properties of N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine?
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine has a molecular weight of 799.06 g/mol, XLogP of 16.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 177098538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).