N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

C46H29NS — CID 169007356

IUPACN-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C46H29NS/c1-2-13-31-26-35(25-24-30(31)12-1)47(43-22-11-23-44-46(43)41-27-32-14-3-4-15-33(32)29-45(41)48-44)42-21-10-9-20-39(42)40-28-34-16-5-6-17-36(34)37-18-7-8-19-38(37)40/h1-29H
InChIKeyHXLORPZNMBZXBY-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007356) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007356
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(N(c2ccc3ccccc3c2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C46H29NS/c1-2-13-31-26-35(25-24-30(31)12-1)47(43-22-11-23-44-46(43)41-27-32-14-3-4-15-33(32)29-45(41)48-44)42-21-10-9-20-39(42)40-28-34-16-5-6-17-36(34)37-18-7-8-19-38(37)40/h1-29H
InChIKeyHXLORPZNMBZXBY-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-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-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007551
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007142
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
CID 167031792
N-naphthalen-2-yl-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 168788625
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
N,N-bis(2-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614539
N-[3-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007284

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (CID 169007356) is N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc(N(c2ccc3ccccc3c2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is HXLORPZNMBZXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-13-31-26-35(25-24-30(31)12-1)47(43-22-11-23-44-46(43)41-27-32-14-3-4-15-33(32)29-45(41)48-44)42-21-10-9-20-39(42)40-28-34-16-5-6-17-36(34)37-18-7-8-19-38(37)40/h1-29H.
What are the key properties of N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).