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

C56H35NS — CID 169007267

IUPACN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6c7ccccc7sc6c5c4)c4cc(-c5cc6ccccc6c6ccccc56)cc5ccccc45)cc3)cccc2c1
InChIInChI=1S/C56H35NS/c1-4-16-44-36(12-1)15-11-22-45(44)37-24-28-42(29-25-37)57(43-30-26-38-27-31-51-50-21-9-10-23-55(50)58-56(51)53(38)35-43)54-34-41(32-39-13-3-6-18-47(39)54)52-33-40-14-2-5-17-46(40)48-19-7-8-20-49(48)52/h1-35H
InChIKeyXGPMGMQBSGMGTF-UHFFFAOYSA-N
MW753.97 g/mol
LogP16.62
Rot. Bonds5

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

N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine (PubChem CID 169007267) has the molecular formula C56H35NS and a molecular weight of 753.97 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
PubChem CID169007267
Molecular FormulaC56H35NS
Molecular Weight753.97 g/mol
Exact Mass753.25
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc5ccc6c7ccccc7sc6c5c4)c4cc(-c5cc6ccccc6c6ccccc56)cc5ccccc45)cc3)cccc2c1
InChIInChI=1S/C56H35NS/c1-4-16-44-36(12-1)15-11-22-45(44)37-24-28-42(29-25-37)57(43-30-26-38-27-31-51-50-21-9-10-23-55(50)58-56(51)53(38)35-43)54-34-41(32-39-13-3-6-18-47(39)54)52-33-40-14-2-5-17-46(40)48-19-7-8-20-49(48)52/h1-35H
InChIKeyXGPMGMQBSGMGTF-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-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
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-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007164
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167234194
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
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine (CID 169007267) is N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine is c1ccc2c(-c3ccc(N(c4ccc5ccc6c7ccccc7sc6c5c4)c4cc(-c5cc6ccccc6c6ccccc56)cc5ccccc45)cc3)cccc2c1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine?
The InChIKey is XGPMGMQBSGMGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS/c1-4-16-44-36(12-1)15-11-22-45(44)37-24-28-42(29-25-37)57(43-30-26-38-27-31-51-50-21-9-10-23-55(50)58-56(51)53(38)35-43)54-34-41(32-39-13-3-6-18-47(39)54)52-33-40-14-2-5-17-46(40)48-19-7-8-20-49(48)52/h1-35H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine?
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-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-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine is sourced from PubChem (CID 169007267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).