N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine

C47H30N2S — CID 168738317

IUPACN-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3cccc4c3sc3ccncc34)cc2)cc1
InChIInChI=1S/C47H30N2S/c1-2-9-31(10-3-1)32-17-22-35(23-18-32)49(45-16-8-15-41-44-30-48-28-27-46(44)50-47(41)45)36-24-19-34(20-25-36)42-29-43-37-12-5-4-11-33(37)21-26-40(43)38-13-6-7-14-39(38)42/h1-30H
InChIKeyLNIRGXUCLDJKSP-UHFFFAOYSA-N
MW654.84 g/mol
LogP13.71
Rot. Bonds5

About N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine

N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine (PubChem CID 168738317) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
PubChem CID168738317
Molecular FormulaC47H30N2S
Molecular Weight654.84 g/mol
Exact Mass654.21
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3cccc4c3sc3ccncc34)cc2)cc1
InChIInChI=1S/C47H30N2S/c1-2-9-31(10-3-1)32-17-22-35(23-18-32)49(45-16-8-15-41-44-30-48-28-27-46(44)50-47(41)45)36-24-19-34(20-25-36)42-29-43-37-12-5-4-11-33(37)21-26-40(43)38-13-6-7-14-39(38)42/h1-30H
InChIKeyLNIRGXUCLDJKSP-UHFFFAOYSA-N
XLogP13.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166861116
N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 163908714
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166862162
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine
CID 163421017
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 167396822
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzothiophen-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 161489746

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine (CID 168738317) is N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3cccc4c3sc3ccncc34)cc2)cc1.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine?
The InChIKey is LNIRGXUCLDJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-2-9-31(10-3-1)32-17-22-35(23-18-32)49(45-16-8-15-41-44-30-48-28-27-46(44)50-47(41)45)36-24-19-34(20-25-36)42-29-43-37-12-5-4-11-33(37)21-26-40(43)38-13-6-7-14-39(38)42/h1-30H.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine?
N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine has a molecular weight of 654.84 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 168738317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).