N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine

C58H37NS — CID 169007286

IUPACN-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
SMILESc1ccc(-c2cc(N(c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)c3cc4ccccc4c4sc5ccccc5c34)cc3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-2-15-39(16-3-1)54-37-46(34-42-17-4-8-23-48(42)54)59(55-36-44-19-6-9-24-49(44)58-57(55)52-27-12-13-28-56(52)60-58)45-21-14-20-41(33-45)38-29-31-40(32-30-38)53-35-43-18-5-7-22-47(43)50-25-10-11-26-51(50)53/h1-37H
InChIKeyZUKPMJNVBXCVRO-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

About N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine

N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine (PubChem CID 169007286) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine.

Molecular Properties

Compound NameN-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
PubChem CID169007286
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
SMILESc1ccc(-c2cc(N(c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)c3cc4ccccc4c4sc5ccccc5c34)cc3ccccc23)cc1
InChIInChI=1S/C58H37NS/c1-2-15-39(16-3-1)54-37-46(34-42-17-4-8-23-48(42)54)59(55-36-44-19-6-9-24-49(44)58-57(55)52-27-12-13-28-56(52)60-58)45-21-14-20-41(33-45)38-29-31-40(32-30-38)53-35-43-18-5-7-22-47(43)50-25-10-11-26-51(50)53/h1-37H
InChIKeyZUKPMJNVBXCVRO-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'}

Analyze N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
4-[4-[2-(N-phenanthren-9-ylanilino)dibenzothiophen-4-yl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 146638922
N-[3-[3-[dibenzothiophen-1-yl-(4-phenylnaphthalen-1-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
CID 167086483
3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169280771
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 167324405
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
CID 156558364
N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169007697
N,N-bis(3-dibenzothiophen-4-ylphenyl)phenanthren-9-amine;N,N-bis(3-dibenzothiophen-4-ylphenyl)-3-(4-phenylphenyl)aniline;2-dibenzothiophen-4-yl-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159307447
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine?
The IUPAC name of N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine (CID 169007286) is N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine.
What is the SMILES notation for N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine?
The canonical SMILES for N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine is c1ccc(-c2cc(N(c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3)c3cc4ccccc4c4sc5ccccc5c34)cc3ccccc23)cc1.
What is the InChIKey of N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine?
The InChIKey is ZUKPMJNVBXCVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-2-15-39(16-3-1)54-37-46(34-42-17-4-8-23-48(42)54)59(55-36-44-19-6-9-24-49(44)58-57(55)52-27-12-13-28-56(52)60-58)45-21-14-20-41(33-45)38-29-31-40(32-30-38)53-35-43-18-5-7-22-47(43)50-25-10-11-26-51(50)53/h1-37H.
What are the key properties of N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine?
N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-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-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine is sourced from PubChem (CID 169007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).