N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine

C37H24N2S — CID 163908714

IUPACN-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4sc5ccncc5c34)cc2)cc1
InChIInChI=1S/C37H24N2S/c1-2-7-25(8-3-1)26-15-17-29(18-16-26)39(34-11-6-12-36-37(34)33-24-38-22-21-35(33)40-36)30-19-20-32-28(23-30)14-13-27-9-4-5-10-31(27)32/h1-24H
InChIKeyQQFGEHKAVPDTKP-UHFFFAOYSA-N
MW528.68 g/mol
LogP10.89
Rot. Bonds4

About N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine

N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine (PubChem CID 163908714) has the molecular formula C37H24N2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
PubChem CID163908714
Molecular FormulaC37H24N2S
Molecular Weight528.68 g/mol
Exact Mass528.17
IUPAC NameN-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4sc5ccncc5c34)cc2)cc1
InChIInChI=1S/C37H24N2S/c1-2-7-25(8-3-1)26-15-17-29(18-16-26)39(34-11-6-12-36-37(34)33-24-38-22-21-35(33)40-36)30-19-20-32-28(23-30)14-13-27-9-4-5-10-31(27)32/h1-24H
InChIKeyQQFGEHKAVPDTKP-UHFFFAOYSA-N
XLogP10.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 510.89
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-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 166861610
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 168737860
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
CID 168738317
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
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-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163889464
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine?
The IUPAC name of N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine (CID 163908714) is N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine?
The canonical SMILES for N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4sc5ccncc5c34)cc2)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine?
The InChIKey is QQFGEHKAVPDTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2S/c1-2-7-25(8-3-1)26-15-17-29(18-16-26)39(34-11-6-12-36-37(34)33-24-38-22-21-35(33)40-36)30-19-20-32-28(23-30)14-13-27-9-4-5-10-31(27)32/h1-24H.
What are the key properties of N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine?
N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine has a molecular weight of 528.68 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine is sourced from PubChem (CID 163908714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).