N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine

C52H35NS — CID 170140533

IUPACN-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine
SMILESC1=CC2=c3sc4ccc(N(c5ccc(-c6ccc7ccc8c9ccccc9ccc8c7c6)cc5)c5cccc(-c6ccccc6)c5)cc4c3=CCC2C=C1
InChIInChI=1S/C52H35NS/c1-2-9-34(10-3-1)39-13-8-14-42(31-39)53(43-26-30-51-50(33-43)48-29-23-37-12-5-7-16-45(37)52(48)54-51)41-24-19-35(20-25-41)40-18-17-38-22-27-46-44-15-6-4-11-36(44)21-28-47(46)49(38)32-40/h1-22,24-33,37H,23H2
InChIKeyPCOFPWKUBMLGIC-UHFFFAOYSA-N
MW705.93 g/mol
LogP13.24
Rot. Bonds5

About N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine

N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 170140533) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine
PubChem CID170140533
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine
SMILESC1=CC2=c3sc4ccc(N(c5ccc(-c6ccc7ccc8c9ccccc9ccc8c7c6)cc5)c5cccc(-c6ccccc6)c5)cc4c3=CCC2C=C1
InChIInChI=1S/C52H35NS/c1-2-9-34(10-3-1)39-13-8-14-42(31-39)53(43-26-30-51-50(33-43)48-29-23-37-12-5-7-16-45(37)52(48)54-51)41-24-19-35(20-25-41)40-18-17-38-22-27-46-44-15-6-4-11-36(44)21-28-47(46)49(38)32-40/h1-22,24-33,37H,23H2
InChIKeyPCOFPWKUBMLGIC-UHFFFAOYSA-N
XLogP13.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 513.24
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-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine (CID 170140533) is N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine is C1=CC2=c3sc4ccc(N(c5ccc(-c6ccc7ccc8c9ccccc9ccc8c7c6)cc5)c5cccc(-c6ccccc6)c5)cc4c3=CCC2C=C1.
What is the InChIKey of N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is PCOFPWKUBMLGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-2-9-34(10-3-1)39-13-8-14-42(31-39)53(43-26-30-51-50(33-43)48-29-23-37-12-5-7-16-45(37)52(48)54-51)41-24-19-35(20-25-41)40-18-17-38-22-27-46-44-15-6-4-11-36(44)21-28-47(46)49(38)32-40/h1-22,24-33,37H,23H2.
What are the key properties of N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine?
N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 705.93 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-3-ylphenyl)-N-(3-phenylphenyl)-4a,5-dihydronaphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 170140533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).