N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C42H27NS — CID 170038880

IUPACN-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-19-23-33(24-20-29)43(34-25-21-32-18-17-30-11-4-6-13-35(30)38(32)27-34)39-16-8-15-37-41-36-14-7-5-12-31(36)22-26-40(41)44-42(37)39/h1-27H
InChIKeyHEWKRJOXRBLXSQ-UHFFFAOYSA-N
MW577.75 g/mol
LogP12.65
Rot. Bonds4

About N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 170038880) has the molecular formula C42H27NS and a molecular weight of 577.75 g/mol. Its IUPAC name is N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID170038880
Molecular FormulaC42H27NS
Molecular Weight577.75 g/mol
Exact Mass577.19
IUPAC NameN-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-19-23-33(24-20-29)43(34-25-21-32-18-17-30-11-4-6-13-35(30)38(32)27-34)39-16-8-15-37-41-36-14-7-5-12-31(36)22-26-40(41)44-42(37)39/h1-27H
InChIKeyHEWKRJOXRBLXSQ-UHFFFAOYSA-N
XLogP12.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-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-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-(4-phenanthren-3-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(19),15,17-nonaen-18-amine
CID 165062294
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166861116
N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 169285367
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
CID 168809687
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
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 170038880) is N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is HEWKRJOXRBLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NS/c1-2-9-28(10-3-1)29-19-23-33(24-20-29)43(34-25-21-32-18-17-30-11-4-6-13-35(30)38(32)27-34)39-16-8-15-37-41-36-14-7-5-12-31(36)22-26-40(41)44-42(37)39/h1-27H.
What are the key properties of N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 577.75 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 170038880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).