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

C52H33NS — CID 169007183

IUPACN-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C52H33NS/c1-2-11-36-28-39(21-20-34(36)10-1)35-22-24-42(25-23-35)53(44-26-27-48-50-30-37-12-3-4-13-38(37)32-51(50)54-52(48)33-44)43-16-9-15-40(29-43)49-31-41-14-5-6-17-45(41)46-18-7-8-19-47(46)49/h1-33H
InChIKeyYVASAEGBJMRTLG-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

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

N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (PubChem CID 169007183) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
PubChem CID169007183
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1
InChIInChI=1S/C52H33NS/c1-2-11-36-28-39(21-20-34(36)10-1)35-22-24-42(25-23-35)53(44-26-27-48-50-30-37-12-3-4-13-38(37)32-51(50)54-52(48)33-44)43-16-9-15-40(29-43)49-31-41-14-5-6-17-45(41)46-18-7-8-19-47(46)49/h1-33H
InChIKeyYVASAEGBJMRTLG-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 515.47
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-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine;N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163818841
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 170272717
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine
CID 168767046
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536
N-(4-dibenzothiophen-3-ylphenyl)-3-(6-naphthalen-2-ylnaphthalen-2-yl)-N-phenylaniline
CID 174257627
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(4-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-3-amine
CID 169065390

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (CID 169007183) is N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is c1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc3c(c2)sc2cc4ccccc4cc23)c1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The InChIKey is YVASAEGBJMRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-11-36-28-39(21-20-34(36)10-1)35-22-24-42(25-23-35)53(44-26-27-48-50-30-37-12-3-4-13-38(37)32-51(50)54-52(48)33-44)43-16-9-15-40(29-43)49-31-41-14-5-6-17-45(41)46-18-7-8-19-47(46)49/h1-33H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 169007183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).