3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline

C44H29NS — CID 155318247

IUPAC3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc(-c4cc5c6ccccc6sc5c5cc6ccccc6cc45)cc3)c2)cc1
InChIInChI=1S/C44H29NS/c1-3-15-35(16-4-1)45(36-17-5-2-6-18-36)37-19-11-14-32(26-37)30-22-24-31(25-23-30)39-29-42-38-20-9-10-21-43(38)46-44(42)41-28-34-13-8-7-12-33(34)27-40(39)41/h1-29H
InChIKeyZBVHZQUBSHEHCS-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.16
Rot. Bonds5

About 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline

3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline (PubChem CID 155318247) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
PubChem CID155318247
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC Name3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc(-c4cc5c6ccccc6sc5c5cc6ccccc6cc45)cc3)c2)cc1
InChIInChI=1S/C44H29NS/c1-3-15-35(16-4-1)45(36-17-5-2-6-18-36)37-19-11-14-32(26-37)30-22-24-31(25-23-30)39-29-42-38-20-9-10-21-43(38)46-44(42)41-28-34-13-8-7-12-33(34)27-40(39)41/h1-29H
InChIKeyZBVHZQUBSHEHCS-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
CID 169280531
5-N-(4-dibenzothiophen-4-ylphenyl)-5-N-naphthalen-2-yl-1-N,3-N-bis(3-phenylphenyl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604879
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 154960998
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
N-(3-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172500806
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
4-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169280619
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 146638922
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052

Frequently Asked Questions

What is the IUPAC name of 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline?
The IUPAC name of 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline (CID 155318247) is 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline.
What is the SMILES notation for 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline?
The canonical SMILES for 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2cccc(-c3ccc(-c4cc5c6ccccc6sc5c5cc6ccccc6cc45)cc3)c2)cc1.
What is the InChIKey of 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline?
The InChIKey is ZBVHZQUBSHEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-3-15-35(16-4-1)45(36-17-5-2-6-18-36)37-19-11-14-32(26-37)30-22-24-31(25-23-30)39-29-42-38-20-9-10-21-43(38)46-44(42)41-28-34-13-8-7-12-33(34)27-40(39)41/h1-29H.
What are the key properties of 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline?
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline has a molecular weight of 603.79 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline is sourced from PubChem (CID 155318247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).