N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine

C62H39NS — CID 169007795

IUPACN-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6cc7ccccc7cc6c5c4)c4cccc5c(-c6cc7ccccc7c7ccccc67)cccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C62H39NS/c1-2-14-40(15-3-1)48-33-34-49(52-22-9-8-21-51(48)52)41-28-30-45(31-29-41)63(46-32-35-61-59(39-46)58-36-42-16-4-5-17-43(42)38-62(58)64-61)60-27-13-25-53-55(24-12-26-56(53)60)57-37-44-18-6-7-19-47(44)50-20-10-11-23-54(50)57/h1-39H
InChIKeyOYTNYGWGNWMBTG-UHFFFAOYSA-N
MW830.07 g/mol
LogP18.29
Rot. Bonds6

About N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine

N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine (PubChem CID 169007795) has the molecular formula C62H39NS and a molecular weight of 830.07 g/mol. Its IUPAC name is N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
PubChem CID169007795
Molecular FormulaC62H39NS
Molecular Weight830.07 g/mol
Exact Mass829.28
IUPAC NameN-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6cc7ccccc7cc6c5c4)c4cccc5c(-c6cc7ccccc7c7ccccc67)cccc45)cc3)c3ccccc23)cc1
InChIInChI=1S/C62H39NS/c1-2-14-40(15-3-1)48-33-34-49(52-22-9-8-21-51(48)52)41-28-30-45(31-29-41)63(46-32-35-61-59(39-46)58-36-42-16-4-5-17-43(42)38-62(58)64-61)60-27-13-25-53-55(24-12-26-56(53)60)57-37-44-18-6-7-19-47(44)50-20-10-11-23-54(50)57/h1-39H
InChIKeyOYTNYGWGNWMBTG-UHFFFAOYSA-N
XLogP18.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.07
LogP ≤ 518.29
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-(6-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-2-amine
CID 169007266
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(3-dibenzothiophen-1-yl-4-phenanthren-9-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-amine
CID 170054530
2-dibenzothiophen-2-yl-3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274441
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-(3,4-diphenylphenyl)-N-(6-phenanthren-9-ylnaphthalen-2-yl)naphtho[2,3-b][1]benzothiol-2-amine
CID 169007622
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
3-N-dibenzothiophen-2-yl-1-N-naphthalen-1-yl-1-N-(4-naphthalen-1-ylphenyl)-3-N-[8-(9-phenylphenanthren-2-yl)dibenzothiophen-2-yl]benzene-1,3-diamine
CID 153243030
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(4-dibenzothiophen-2-ylphenyl)-5-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167235077
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzothiophen-2-amine
CID 71126719

Frequently Asked Questions

What is the IUPAC name of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine?
The IUPAC name of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine (CID 169007795) is N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine?
The canonical SMILES for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6cc7ccccc7cc6c5c4)c4cccc5c(-c6cc7ccccc7c7ccccc67)cccc45)cc3)c3ccccc23)cc1.
What is the InChIKey of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine?
The InChIKey is OYTNYGWGNWMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39NS/c1-2-14-40(15-3-1)48-33-34-49(52-22-9-8-21-51(48)52)41-28-30-45(31-29-41)63(46-32-35-61-59(39-46)58-36-42-16-4-5-17-43(42)38-62(58)64-61)60-27-13-25-53-55(24-12-26-56(53)60)57-37-44-18-6-7-19-47(44)50-20-10-11-23-54(50)57/h1-39H.
What are the key properties of N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine?
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine has a molecular weight of 830.07 g/mol, XLogP of 18.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine is sourced from PubChem (CID 169007795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).