N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine

C58H37NS — CID 169007697

IUPACN-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-2-14-38(15-3-1)47-31-32-56(52-27-11-10-25-50(47)52)59(45-29-33-57-55(37-45)53-30-28-39-16-4-7-23-48(39)58(53)60-57)44-21-13-19-41(35-44)40-18-12-20-42(34-40)54-36-43-17-5-6-22-46(43)49-24-8-9-26-51(49)54/h1-37H
InChIKeyBXXJAGOEZBFKPB-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

About N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine

N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 169007697) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
PubChem CID169007697
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-2-14-38(15-3-1)47-31-32-56(52-27-11-10-25-50(47)52)59(45-29-33-57-55(37-45)53-30-28-39-16-4-7-23-48(39)58(53)60-57)44-21-13-19-41(35-44)40-18-12-20-42(34-40)54-36-43-17-5-6-22-46(43)49-24-8-9-26-51(49)54/h1-37H
InChIKeyBXXJAGOEZBFKPB-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007164
N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
CID 169007266
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
CID 167086766
N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007284
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N-(3-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 167234295
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267
N-(3-dibenzothiophen-4-yl-4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 161177899
N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 169007287

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine (CID 169007697) is N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3)c3ccc4sc5c6ccccc6ccc5c4c3)c3ccccc23)cc1.
What is the InChIKey of N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is BXXJAGOEZBFKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-2-14-38(15-3-1)47-31-32-56(52-27-11-10-25-50(47)52)59(45-29-33-57-55(37-45)53-30-28-39-16-4-7-23-48(39)58(53)60-57)44-21-13-19-41(35-44)40-18-12-20-42(34-40)54-36-43-17-5-6-22-46(43)49-24-8-9-26-51(49)54/h1-37H.
What are the key properties of N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine?
N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 169007697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).