N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine

C57H39N3S — CID 171747548

IUPACN-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4nc5c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6c6ccccc6c5s4)c3)cc2)cc1
InChIInChI=1S/C57H39N3S/c1-5-16-40(17-6-1)42-28-32-47(33-29-42)59(45-21-9-3-10-22-45)49-25-15-20-44(38-49)57-58-55-52-37-36-50(39-54(52)51-26-13-14-27-53(51)56(55)61-57)60(46-23-11-4-12-24-46)48-34-30-43(31-35-48)41-18-7-2-8-19-41/h1-39H
InChIKeyGPSOQFPDDGQDGE-UHFFFAOYSA-N
MW798.03 g/mol
LogP16.54
Rot. Bonds9

About N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine

N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine (PubChem CID 171747548) has the molecular formula C57H39N3S and a molecular weight of 798.03 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
PubChem CID171747548
Molecular FormulaC57H39N3S
Molecular Weight798.03 g/mol
Exact Mass797.29
IUPAC NameN-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4nc5c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6c6ccccc6c5s4)c3)cc2)cc1
InChIInChI=1S/C57H39N3S/c1-5-16-40(17-6-1)42-28-32-47(33-29-42)59(45-21-9-3-10-22-45)49-25-15-20-44(38-49)57-58-55-52-37-36-50(39-54(52)51-26-13-14-27-53(51)56(55)61-57)60(46-23-11-4-12-24-46)48-34-30-43(31-35-48)41-18-7-2-8-19-41/h1-39H
InChIKeyGPSOQFPDDGQDGE-UHFFFAOYSA-N
XLogP16.54
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-2-[3-(N-phenylanilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747395
N-(3-phenanthro[9,10-d][1,3]thiazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747612
2-[3-(N-dibenzofuran-2-ylanilino)phenyl]-N-phenyl-N-(4-phenylphenyl)phenanthro[10,9-d][1,3]thiazol-6-amine
CID 171747492
N-phenyl-N-[4-(6-phenylphenanthro[9,10-d][1,3]thiazol-2-yl)phenyl]dibenzofuran-2-amine
CID 171747668
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-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
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-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766
8-N,23-N-diphenyl-8-N,23-N-bis(4-phenylphenyl)-3,28-dithiaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155361978

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine?
The IUPAC name of N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine (CID 171747548) is N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine.
What is the SMILES notation for N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine?
The canonical SMILES for N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4nc5c6ccc(N(c7ccccc7)c7ccc(-c8ccccc8)cc7)cc6c6ccccc6c5s4)c3)cc2)cc1.
What is the InChIKey of N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine?
The InChIKey is GPSOQFPDDGQDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3S/c1-5-16-40(17-6-1)42-28-32-47(33-29-42)59(45-21-9-3-10-22-45)49-25-15-20-44(38-49)57-58-55-52-37-36-50(39-54(52)51-26-13-14-27-53(51)56(55)61-57)60(46-23-11-4-12-24-46)48-34-30-43(31-35-48)41-18-7-2-8-19-41/h1-39H.
What are the key properties of N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine?
N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine has a molecular weight of 798.03 g/mol, XLogP of 16.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylphenyl)-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]thiazol-6-amine is sourced from PubChem (CID 171747548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).