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

C50H31NS — CID 169007164

IUPACN-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3ccc4c5ccccc5sc4c3c2)c1
InChIInChI=1S/C50H31NS/c1-3-14-40-32(10-1)20-21-36-29-38(25-27-42(36)40)51(39-24-22-33-23-26-46-45-18-7-8-19-49(45)52-50(46)48(33)31-39)37-13-9-12-34(28-37)47-30-35-11-2-4-15-41(35)43-16-5-6-17-44(43)47/h1-31H
InChIKeySFZVPALDIWPXJJ-UHFFFAOYSA-N
MW677.87 g/mol
LogP14.96
Rot. Bonds4

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

N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine (PubChem CID 169007164) has the molecular formula C50H31NS and a molecular weight of 677.87 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
PubChem CID169007164
Molecular FormulaC50H31NS
Molecular Weight677.87 g/mol
Exact Mass677.22
IUPAC NameN-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
SMILESc1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3ccc4c5ccccc5sc4c3c2)c1
InChIInChI=1S/C50H31NS/c1-3-14-40-32(10-1)20-21-36-29-38(25-27-42(36)40)51(39-24-22-33-23-26-46-45-18-7-8-19-49(45)52-50(46)48(33)31-39)37-13-9-12-34(28-37)47-30-35-11-2-4-15-41(35)43-16-5-6-17-44(43)47/h1-31H
InChIKeySFZVPALDIWPXJJ-UHFFFAOYSA-N
XLogP14.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 514.96
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-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
CID 169007355
N-(3-naphthalen-2-ylphenyl)-N-(3-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 166566603
N-[3-(3-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-8-amine
CID 169007697
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169063761
N-(4-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007267
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-dibenzothiophen-3-ylphenyl)-3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 166566706
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
N-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine (CID 169007164) is N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine is c1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc3c(ccc4ccccc43)c2)c2ccc3ccc4c5ccccc5sc4c3c2)c1.
What is the InChIKey of N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
The InChIKey is SFZVPALDIWPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS/c1-3-14-40-32(10-1)20-21-36-29-38(25-27-42(36)40)51(39-24-22-33-23-26-46-45-18-7-8-19-49(45)52-50(46)48(33)31-39)37-13-9-12-34(28-37)47-30-35-11-2-4-15-41(35)43-16-5-6-17-44(43)47/h1-31H.
What are the key properties of N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine?
N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine has a molecular weight of 677.87 g/mol, XLogP of 14.96, 4 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-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine is sourced from PubChem (CID 169007164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).