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

C52H33NS — CID 169007439

IUPACN-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)53(49-23-12-22-46-44(49)29-30-47-45-21-10-11-24-51(45)54-52(46)47)50-32-31-42(40-18-8-9-20-43(40)50)48-33-36-15-4-5-16-38(36)39-17-6-7-19-41(39)48/h1-33H
InChIKeyHQNGSUADONLPRY-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

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

N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine (PubChem CID 169007439) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
PubChem CID169007439
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)53(49-23-12-22-46-44(49)29-30-47-45-21-10-11-24-51(45)54-52(46)47)50-32-31-42(40-18-8-9-20-43(40)50)48-33-36-15-4-5-16-38(36)39-17-6-7-19-41(39)48/h1-33H
InChIKeyHQNGSUADONLPRY-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-(2-dibenzothiophen-4-ylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155305678
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-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164994948
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 167396822
N-[4-(3,4-diphenylphenyl)phenyl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167235763
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-(2-dibenzothiophen-4-ylphenyl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155305049

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The IUPAC name of N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine (CID 169007439) is N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The canonical SMILES for N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)c4ccccc34)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The InChIKey is HQNGSUADONLPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)53(49-23-12-22-46-44(49)29-30-47-45-21-10-11-24-51(45)54-52(46)47)50-32-31-42(40-18-8-9-20-43(40)50)48-33-36-15-4-5-16-38(36)39-17-6-7-19-41(39)48/h1-33H.
What are the key properties of N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-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-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine is sourced from PubChem (CID 169007439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).