N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine

C54H34N2S3 — CID 165158314

IUPACN-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3sc4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6c5sc5ccccc56)cc4c23)cc1
InChIInChI=1S/C54H34N2S3/c1-4-15-36(16-5-1)55(37-17-6-2-7-18-37)45-23-14-26-50-52(45)44-33-35(27-32-49(44)57-50)40-30-31-46(53-43-22-11-13-25-48(43)59-54(40)53)56(38-19-8-3-9-20-38)39-28-29-42-41-21-10-12-24-47(41)58-51(42)34-39/h1-34H
InChIKeyUPMVPCFOLBYDIY-UHFFFAOYSA-N
MW807.08 g/mol
LogP17.40
Rot. Bonds7

About N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine

N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine (PubChem CID 165158314) has the molecular formula C54H34N2S3 and a molecular weight of 807.08 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine
PubChem CID165158314
Molecular FormulaC54H34N2S3
Molecular Weight807.08 g/mol
Exact Mass806.19
IUPAC NameN-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3sc4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6c5sc5ccccc56)cc4c23)cc1
InChIInChI=1S/C54H34N2S3/c1-4-15-36(16-5-1)55(37-17-6-2-7-18-37)45-23-14-26-50-52(45)44-33-35(27-32-49(44)57-50)40-30-31-46(53-43-22-11-13-25-48(43)59-54(40)53)56(38-19-8-3-9-20-38)39-28-29-42-41-21-10-12-24-47(41)58-51(42)34-39/h1-34H
InChIKeyUPMVPCFOLBYDIY-UHFFFAOYSA-N
XLogP17.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 517.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-dibenzothiophen-2-ylnaphthalen-1-yl)-N-phenyldibenzothiophen-3-amine
CID 129085320
N-[4-[8-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 134553278
4-(3-dibenzofuran-3-ylphenyl)-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-1-amine
CID 176824666
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine;N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine
CID 165032773
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-[3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 164960640
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
4-phenyl-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164744420
N-(4-dibenzothiophen-3-ylphenyl)-1-phenyl-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 171434495
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
N-[3-[2-(N-dibenzothiophen-1-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-1-amine
CID 167087062
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine (CID 165158314) is N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine is c1ccc(N(c2ccccc2)c2cccc3sc4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)c6c5sc5ccccc56)cc4c23)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine?
The InChIKey is UPMVPCFOLBYDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S3/c1-4-15-36(16-5-1)55(37-17-6-2-7-18-37)45-23-14-26-50-52(45)44-33-35(27-32-49(44)57-50)40-30-31-46(53-43-22-11-13-25-48(43)59-54(40)53)56(38-19-8-3-9-20-38)39-28-29-42-41-21-10-12-24-47(41)58-51(42)34-39/h1-34H.
What are the key properties of N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine?
N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine has a molecular weight of 807.08 g/mol, XLogP of 17.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-phenyl-4-[9-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-1-amine is sourced from PubChem (CID 165158314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).