2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine

C77H53N3S4 — CID 156522624

IUPAC2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine
SMILESCc1ccccc1Sc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccc3c2SC2C=CC=CC32)cc2c1sc1ccc(-c3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccccc34)cc12
InChIInChI=1S/C77H53N3S4/c1-50-23-11-17-39-69(50)81-73-42-20-16-36-64(73)79(54-27-7-3-8-28-54)68-49-56(78(53-25-5-2-6-26-53)66-37-21-34-60-58-32-14-18-40-70(58)82-75(60)66)48-63-62-47-52(44-46-72(62)84-77(63)68)74-57-31-13-12-24-51(57)43-45-65(74)80(55-29-9-4-10-30-55)67-38-22-35-61-59-33-15-19-41-71(59)83-76(61)67/h2-49,58,70H,1H3
InChIKeyJVBGSFDQLCRRMJ-UHFFFAOYSA-N
MW1148.56 g/mol
LogP23.80
Rot. Bonds12

About 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine

2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine (PubChem CID 156522624) has the molecular formula C77H53N3S4 and a molecular weight of 1148.56 g/mol. Its IUPAC name is 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine.

Molecular Properties

Compound Name2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine
PubChem CID156522624
Molecular FormulaC77H53N3S4
Molecular Weight1148.56 g/mol
Exact Mass1147.31
IUPAC Name2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine
SMILESCc1ccccc1Sc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccc3c2SC2C=CC=CC32)cc2c1sc1ccc(-c3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccccc34)cc12
InChIInChI=1S/C77H53N3S4/c1-50-23-11-17-39-69(50)81-73-42-20-16-36-64(73)79(54-27-7-3-8-28-54)68-49-56(78(53-25-5-2-6-26-53)66-37-21-34-60-58-32-14-18-40-70(58)82-75(60)66)48-63-62-47-52(44-46-72(62)84-77(63)68)74-57-31-13-12-24-51(57)43-45-65(74)80(55-29-9-4-10-30-55)67-38-22-35-61-59-33-15-19-41-71(59)83-76(61)67/h2-49,58,70H,1H3
InChIKeyJVBGSFDQLCRRMJ-UHFFFAOYSA-N
XLogP23.80
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.56
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine with MolForge

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Related Compounds

N-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
1-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-(4-phenylphenyl)naphthalen-2-amine
CID 156522856
N-(2-methylphenyl)-N-(1-naphthalen-1-ylnaphthalen-2-yl)dibenzothiophen-4-amine;N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(2-phenylphenyl)dibenzothiophen-4-amine;N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine;N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 164957080
8-dibenzothiophen-4-yl-2-N,4-N-dinaphthalen-2-yl-2-N,4-N-diphenyldibenzothiophene-2,4-diamine
CID 153311677
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
8-N-dibenzothiophen-2-yl-8-N,10-N-diphenyl-10-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856583
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511
N-phenyl-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-4-amine
CID 155133247
2-[5-[2-(N-dibenzothiophen-2-yl-3-phenylanilino)naphthalen-1-yl]-2-methylphenyl]benzenethiol
CID 156522814
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989
N-dibenzothiophen-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine
CID 160550206

Frequently Asked Questions

What is the IUPAC name of 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine?
The IUPAC name of 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine (CID 156522624) is 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine.
What is the SMILES notation for 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine?
The canonical SMILES for 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine is Cc1ccccc1Sc1ccccc1N(c1ccccc1)c1cc(N(c2ccccc2)c2cccc3c2SC2C=CC=CC32)cc2c1sc1ccc(-c3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)ccc4ccccc34)cc12.
What is the InChIKey of 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine?
The InChIKey is JVBGSFDQLCRRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H53N3S4/c1-50-23-11-17-39-69(50)81-73-42-20-16-36-64(73)79(54-27-7-3-8-28-54)68-49-56(78(53-25-5-2-6-26-53)66-37-21-34-60-58-32-14-18-40-70(58)82-75(60)66)48-63-62-47-52(44-46-72(62)84-77(63)68)74-57-31-13-12-24-51(57)43-45-65(74)80(55-29-9-4-10-30-55)67-38-22-35-61-59-33-15-19-41-71(59)83-76(61)67/h2-49,58,70H,1H3.
What are the key properties of 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine?
2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine has a molecular weight of 1148.56 g/mol, XLogP of 23.80, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine is sourced from PubChem (CID 156522624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).