N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine

C41H28N2S — CID 163691978

IUPACN-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
SMILESC1=Cc2c(sc3cccc(N(c4ccccc4)c4ccc(-c5ccc6ccc7c8ccccc8ccc7c6c5)cc4)c23)NC1
InChIInChI=1S/C41H28N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)36-12-7-25-42-41(36)44-39)32-21-17-27(18-22-32)30-16-15-29-20-23-34-33-11-5-4-8-28(33)19-24-35(34)37(29)26-30/h1-24,26,42H,25H2
InChIKeyJTSTZSUTDLLGIO-UHFFFAOYSA-N
MW580.76 g/mol
LogP11.94
Rot. Bonds4

About N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine

N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine (PubChem CID 163691978) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound NameN-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
PubChem CID163691978
Molecular FormulaC41H28N2S
Molecular Weight580.76 g/mol
Exact Mass580.20
IUPAC NameN-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
SMILESC1=Cc2c(sc3cccc(N(c4ccccc4)c4ccc(-c5ccc6ccc7c8ccccc8ccc7c6c5)cc4)c23)NC1
InChIInChI=1S/C41H28N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)36-12-7-25-42-41(36)44-39)32-21-17-27(18-22-32)30-16-15-29-20-23-34-33-11-5-4-8-28(33)19-24-35(34)37(29)26-30/h1-24,26,42H,25H2
InChIKeyJTSTZSUTDLLGIO-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-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163889464
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
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-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-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-amine
CID 165062294
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170137179
N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165009860
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine
CID 166862248

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine?
The IUPAC name of N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine (CID 163691978) is N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine?
The canonical SMILES for N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine is C1=Cc2c(sc3cccc(N(c4ccccc4)c4ccc(-c5ccc6ccc7c8ccccc8ccc7c6c5)cc4)c23)NC1.
What is the InChIKey of N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine?
The InChIKey is JTSTZSUTDLLGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)36-12-7-25-42-41(36)44-39)32-21-17-27(18-22-32)30-16-15-29-20-23-34-33-11-5-4-8-28(33)19-24-35(34)37(29)26-30/h1-24,26,42H,25H2.
What are the key properties of N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine?
N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-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-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 163691978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).