N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine

C41H28N2S — CID 163762759

IUPACN-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
SMILESC1=Cc2c(sc3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)NC1
InChIInChI=1S/C41H28N2S/c1-2-9-29(10-3-1)43(31-21-23-40-39(26-31)37-15-8-24-42-41(37)44-40)30-19-16-27(17-20-30)28-18-22-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-28/h1-23,25-26,42H,24H2
InChIKeyLZPQFYPDSYHOIB-UHFFFAOYSA-N
MW580.76 g/mol
LogP11.94
Rot. Bonds4

About N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine

N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine (PubChem CID 163762759) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
PubChem CID163762759
Molecular FormulaC41H28N2S
Molecular Weight580.76 g/mol
Exact Mass580.20
IUPAC NameN-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
SMILESC1=Cc2c(sc3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)NC1
InChIInChI=1S/C41H28N2S/c1-2-9-29(10-3-1)43(31-21-23-40-39(26-31)37-15-8-24-42-41(37)44-40)30-19-16-27(17-20-30)28-18-22-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-28/h1-23,25-26,42H,24H2
InChIKeyLZPQFYPDSYHOIB-UHFFFAOYSA-N
XLogP11.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine with MolForge

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Related Compounds

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 166860526
N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163691978
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-triphenylen-2-ylaniline
CID 118214585
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28(36),29,31,33-octadecaen-5-amine
CID 130465151

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine (CID 163762759) is N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine is C1=Cc2c(sc3ccc(N(c4ccccc4)c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc23)NC1.
What is the InChIKey of N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The InChIKey is LZPQFYPDSYHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-2-9-29(10-3-1)43(31-21-23-40-39(26-31)37-15-8-24-42-41(37)44-40)30-19-16-27(17-20-30)28-18-22-36-34-13-5-4-11-32(34)33-12-6-7-14-35(33)38(36)25-28/h1-23,25-26,42H,24H2.
What are the key properties of N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine has a molecular weight of 580.76 g/mol, XLogP of 11.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 163762759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).