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

C52H33NS — CID 169007551

IUPACN-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H33NS/c1-2-13-36-30-39(25-24-34(36)12-1)35-26-28-41(29-27-35)53(49-22-11-23-50-52(49)47-31-37-14-3-4-15-38(37)33-51(47)54-50)48-21-10-9-20-45(48)46-32-40-16-5-6-17-42(40)43-18-7-8-19-44(43)46/h1-33H
InChIKeyJTDRIUAKAKEJLZ-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

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

N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 169007551) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID169007551
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C52H33NS/c1-2-13-36-30-39(25-24-34(36)12-1)35-26-28-41(29-27-35)53(49-22-11-23-50-52(49)47-31-37-14-3-4-15-38(37)33-51(47)54-50)48-21-10-9-20-45(48)46-32-40-16-5-6-17-42(40)43-18-7-8-19-44(43)46/h1-33H
InChIKeyJTDRIUAKAKEJLZ-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-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-naphthalen-2-yl-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007356
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007142
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
N-(4-naphthalen-2-ylphenyl)-2-phenanthren-9-yl-N-(4-phenylphenyl)aniline
CID 166566606
N-[4-(2-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(2-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine;N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-1-amine
CID 163621993
N-[2-[2-(N-dibenzothiophen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167086931
N-[3-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-1-amine
CID 167325681
N,N-bis(2-phenanthren-9-ylphenyl)-6-phenylnaphthalen-2-amine
CID 142614539

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (CID 169007551) is N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2cccc3sc4cc5ccccc5cc4c23)c(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is JTDRIUAKAKEJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-13-36-30-39(25-24-34(36)12-1)35-26-28-41(29-27-35)53(49-22-11-23-50-52(49)47-31-37-14-3-4-15-38(37)33-51(47)54-50)48-21-10-9-20-45(48)46-32-40-16-5-6-17-42(40)43-18-7-8-19-44(43)46/h1-33H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
N-(4-naphthalen-2-ylphenyl)-N-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-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-(2-phenanthren-9-ylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 169007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).