N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine

C56H35NS — CID 169007266

IUPACN-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C56H35NS/c1-2-12-36(13-3-1)46-27-28-54(50-21-11-10-19-48(46)50)57(44-26-29-55-53(35-44)52-32-37-14-4-5-15-38(37)34-56(52)58-55)43-25-24-39-30-42(23-22-40(39)31-43)51-33-41-16-6-7-17-45(41)47-18-8-9-20-49(47)51/h1-35H
InChIKeyOJZCRRVLJWEDSP-UHFFFAOYSA-N
MW753.97 g/mol
LogP16.62
Rot. Bonds5

About N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine

N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine (PubChem CID 169007266) has the molecular formula C56H35NS and a molecular weight of 753.97 g/mol. Its IUPAC name is N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
PubChem CID169007266
Molecular FormulaC56H35NS
Molecular Weight753.97 g/mol
Exact Mass753.25
IUPAC NameN-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C56H35NS/c1-2-12-36(13-3-1)46-27-28-54(50-21-11-10-19-48(46)50)57(44-26-29-55-53(35-44)52-32-37-14-4-5-15-38(37)34-56(52)58-55)43-25-24-39-30-42(23-22-40(39)31-43)51-33-41-16-6-7-17-45(41)47-18-8-9-20-49(47)51/h1-35H
InChIKeyOJZCRRVLJWEDSP-UHFFFAOYSA-N
XLogP16.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 516.62
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-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine
CID 169007622
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 169007795
3-N-dibenzothiophen-2-yl-2-N,3-N-diphenyl-2-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiole-2,3-diamine
CID 166856566
N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169007697
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167233880
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(4-phenanthren-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234946
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719
N-(3-dibenzothiophen-4-yl-4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-naphthalen-2-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine;N-(3-dibenzothiophen-4-yl-4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 161177899
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328

Frequently Asked Questions

What is the IUPAC name of N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine?
The IUPAC name of N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine (CID 169007266) is N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine?
The canonical SMILES for N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine is c1ccc(-c2ccc(N(c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)c3ccc4sc5cc6ccccc6cc5c4c3)c3ccccc23)cc1.
What is the InChIKey of N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine?
The InChIKey is OJZCRRVLJWEDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS/c1-2-12-36(13-3-1)46-27-28-54(50-21-11-10-19-48(46)50)57(44-26-29-55-53(35-44)52-32-37-14-4-5-15-38(37)34-56(52)58-55)43-25-24-39-30-42(23-22-40(39)31-43)51-33-41-16-6-7-17-45(41)47-18-8-9-20-49(47)51/h1-35H.
What are the key properties of N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine?
N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine has a molecular weight of 753.97 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine is sourced from PubChem (CID 169007266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).