N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

C48H31NS — CID 169007475

IUPACN-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-24-26-38(27-25-33)49(45-22-11-23-46-48(45)44-29-34-14-4-5-15-35(34)31-47(44)50-46)39-18-10-17-36(28-39)43-30-37-16-6-7-19-40(37)41-20-8-9-21-42(41)43/h1-31H
InChIKeyYEIBNIBYIJRICG-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007475) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007475
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-24-26-38(27-25-33)49(45-22-11-23-46-48(45)44-29-34-14-4-5-15-35(34)31-47(44)50-46)39-18-10-17-36(28-39)43-30-37-16-6-7-19-40(37)41-20-8-9-21-42(41)43/h1-31H
InChIKeyYEIBNIBYIJRICG-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
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-(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-[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-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007551
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 169007183
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007142
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 149256598
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(3-naphthalen-2-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167324059
N-phenyl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 167403092

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (CID 169007475) is N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3cccc4sc5cc6ccccc6cc5c34)cc2)cc1.
What is the InChIKey of N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is YEIBNIBYIJRICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-12-32(13-3-1)33-24-26-38(27-25-33)49(45-22-11-23-46-48(45)44-29-34-14-4-5-15-35(34)31-47(44)50-46)39-18-10-17-36(28-39)43-30-37-16-6-7-19-40(37)41-20-8-9-21-42(41)43/h1-31H.
What are the key properties of N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).