N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline

C39H26N2S — CID 171747612

IUPACN-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4nc5c6ccccc6c6ccccc6c5s4)c3)c2)cc1
InChIInChI=1S/C39H26N2S/c1-3-13-27(14-4-1)28-15-11-19-31(25-28)41(30-17-5-2-6-18-30)32-20-12-16-29(26-32)39-40-37-35-23-9-7-21-33(35)34-22-8-10-24-36(34)38(37)42-39/h1-26H
InChIKeyFQWHAFGGCFTXEC-UHFFFAOYSA-N
MW554.72 g/mol
LogP11.41
Rot. Bonds5

About N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline

N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline (PubChem CID 171747612) has the molecular formula C39H26N2S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline.

Molecular Properties

Compound NameN-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline
PubChem CID171747612
Molecular FormulaC39H26N2S
Molecular Weight554.72 g/mol
Exact Mass554.18
IUPAC NameN-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4nc5c6ccccc6c6ccccc6c5s4)c3)c2)cc1
InChIInChI=1S/C39H26N2S/c1-3-13-27(14-4-1)28-15-11-19-31(25-28)41(30-17-5-2-6-18-30)32-20-12-16-29(26-32)39-40-37-35-23-9-7-21-33(35)34-22-8-10-24-36(34)38(37)42-39/h1-26H
InChIKeyFQWHAFGGCFTXEC-UHFFFAOYSA-N
XLogP11.41
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 511.41
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-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747548
N,N-diphenyl-2-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747395
2-[3-(N-dibenzofuran-2-ylanilino)phenyl]-N-phenyl-N-(4-phenylphenyl)phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747492
3-[2-dibenzofuran-2-yl-9-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-yl]-N,N-diphenylaniline
CID 171747596
N-phenyl-N-[4-(6-phenylphenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]dibenzofuran-2-amine
CID 171747668
N-dibenzofuran-3-yl-7-[4-[6-[4-(N-dibenzofuran-3-yl-4-phenylanilino)phenyl]phenanthro[9,10-d][1,3]thiazol-2-yl]phenyl]-N-[4-(2-phenylphenanthro[10,9-d][1,3]thiazol-6-yl)phenyl]dibenzofuran-3-amine
CID 163891092
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
N-phenyl-3-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline
CID 166591076
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455647
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline?
The IUPAC name of N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline (CID 171747612) is N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline.
What is the SMILES notation for N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline?
The canonical SMILES for N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline is c1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4nc5c6ccccc6c6ccccc6c5s4)c3)c2)cc1.
What is the InChIKey of N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline?
The InChIKey is FQWHAFGGCFTXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2S/c1-3-13-27(14-4-1)28-15-11-19-31(25-28)41(30-17-5-2-6-18-30)32-20-12-16-29(26-32)39-40-37-35-23-9-7-21-33(35)34-22-8-10-24-36(34)38(37)42-39/h1-26H.
What are the key properties of N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline?
N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline has a molecular weight of 554.72 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline is sourced from PubChem (CID 171747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).