N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

C56H35NS — CID 169007284

IUPACN-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4c5ccccc5ccc4c3c2)c1
InChIInChI=1S/C56H35NS/c1-4-16-42-36(13-1)25-26-39-33-40(28-31-44(39)42)57(41-29-32-55-53(35-41)51-30-27-37-14-2-6-18-45(37)56(51)58-55)54-24-12-11-23-50(54)47-20-8-10-22-49(47)52-34-38-15-3-5-17-43(38)46-19-7-9-21-48(46)52/h1-35H
InChIKeyPSZVZNOADBZGDN-UHFFFAOYSA-N
MW753.97 g/mol
LogP16.62
Rot. Bonds5

About N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine

N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 169007284) has the molecular formula C56H35NS and a molecular weight of 753.97 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
PubChem CID169007284
Molecular FormulaC56H35NS
Molecular Weight753.97 g/mol
Exact Mass753.25
IUPAC NameN-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4c5ccccc5ccc4c3c2)c1
InChIInChI=1S/C56H35NS/c1-4-16-42-36(13-1)25-26-39-33-40(28-31-44(39)42)57(41-29-32-55-53(35-41)51-30-27-37-14-2-6-18-45(37)56(51)58-55)54-24-12-11-23-50(54)47-20-8-10-22-49(47)52-34-38-15-3-5-17-43(38)46-19-7-9-21-48(46)52/h1-35H
InChIKeyPSZVZNOADBZGDN-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-(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-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169007697
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-[3-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 169007287
N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007164
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
CID 169007355
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine (CID 169007284) is N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2N(c2ccc3c(ccc4ccccc43)c2)c2ccc3sc4c5ccccc5ccc4c3c2)c1.
What is the InChIKey of N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is PSZVZNOADBZGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NS/c1-4-16-42-36(13-1)25-26-39-33-40(28-31-44(39)42)57(41-29-32-55-53(35-41)51-30-27-37-14-2-6-18-45(37)56(51)58-55)54-24-12-11-23-50(54)47-20-8-10-22-49(47)52-34-38-15-3-5-17-43(38)46-19-7-9-21-48(46)52/h1-35H.
What are the key properties of N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine?
N-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-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-phenanthren-2-yl-N-[2-(2-phenanthren-9-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 169007284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).