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

C48H31NS — CID 170038407

IUPACN-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-13-32(14-3-1)34-17-12-18-38(29-34)49(45-31-36-16-4-6-19-39(36)41-21-8-9-22-42(41)45)37-27-25-33(26-28-37)44-30-35-15-5-7-20-40(35)47-43-23-10-11-24-46(43)50-48(44)47/h1-31H
InChIKeySIXZMAYGPHEWLN-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

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

N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine (PubChem CID 170038407) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
PubChem CID170038407
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C48H31NS/c1-2-13-32(14-3-1)34-17-12-18-38(29-34)49(45-31-36-16-4-6-19-39(36)41-21-8-9-22-42(41)45)37-27-25-33(26-28-37)44-30-35-15-5-7-20-40(35)47-43-23-10-11-24-46(43)50-48(44)47/h1-31H
InChIKeySIXZMAYGPHEWLN-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

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-(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-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169007286
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-1-amine
CID 170042316
N-(4-dibenzothiophen-1-ylphenyl)-N-(3-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 167324405
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-2-phenylaniline
CID 170040606
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-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 156577401
N-phenyl-N-[4-[3-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine
CID 145256486
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
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
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine (CID 170038407) is N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5c4sc4ccccc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine?
The InChIKey is SIXZMAYGPHEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-13-32(14-3-1)34-17-12-18-38(29-34)49(45-31-36-16-4-6-19-39(36)41-21-8-9-22-42(41)45)37-27-25-33(26-28-37)44-30-35-15-5-7-20-40(35)47-43-23-10-11-24-46(43)50-48(44)47/h1-31H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine?
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-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-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 170038407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).