8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine

C54H36N6S — CID 90278080

IUPAC8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine
SMILESNc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c(nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1)-c1cccc2cccc-3c12
InChIInChI=1S/C54H36N6S/c55-49-47(36-27-31-42(32-28-36)59(38-17-5-1-6-18-38)39-19-7-2-8-20-39)53-54(57-51-45-26-14-16-35-15-13-25-44(46(35)45)50(51)56-53)48(52(49)58-61)37-29-33-43(34-30-37)60(40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-34H,55H2
InChIKeyPZKKGXLYLLSBSW-UHFFFAOYSA-N
MW800.99 g/mol
LogP14.65
Rot. Bonds9

About 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine

8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine (PubChem CID 90278080) has the molecular formula C54H36N6S and a molecular weight of 800.99 g/mol. Its IUPAC name is 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine.

Molecular Properties

Compound Name8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine
PubChem CID90278080
Molecular FormulaC54H36N6S
Molecular Weight800.99 g/mol
Exact Mass800.27
IUPAC Name8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine
SMILESNc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c(nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1)-c1cccc2cccc-3c12
InChIInChI=1S/C54H36N6S/c55-49-47(36-27-31-42(32-28-36)59(38-17-5-1-6-18-38)39-19-7-2-8-20-39)53-54(57-51-45-26-14-16-35-15-13-25-44(46(35)45)50(51)56-53)48(52(49)58-61)37-29-33-43(34-30-37)60(40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-34H,55H2
InChIKeyPZKKGXLYLLSBSW-UHFFFAOYSA-N
XLogP14.65
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.99
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-14-yl]aniline
CID 122466274
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]naphthalen-1-yl]phenyl]-N-phenylaniline
CID 169016081
N,N-diphenyl-4-[8-(4-pyridin-4-ylphenyl)naphthalen-1-yl]aniline
CID 121286068
5,7,8-triphenyl-3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4,6,8,10,12,14,16(20),17-decaene
CID 13077773
8-[6-(N-phenylanilino)naphthalen-2-yl]naphthalen-1-amine
CID 129134031
2-phenyl-3-[4-(N-(4-phenylphenyl)anilino)phenyl]aniline
CID 151341764
4-N-[4-(3,8-diphenylquinoxalin-2-yl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59259780
N-phenyl-3-(8-phenylnaphthalen-1-yl)-N-[3-(10-phenylphenanthren-9-yl)phenyl]aniline
CID 140943835
N,N-diphenyl-4-quinolin-8-ylaniline
CID 122210729
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
CID 59221810
3,6-bis(10-phenylanthracen-9-yl)phenanthrene;9-(4-naphthalen-1-ylphenyl)-10-phenanthren-3-ylanthracene;4-(10-phenanthren-3-ylanthracen-9-yl)-N,N-diphenylaniline
CID 159532713

Frequently Asked Questions

What is the IUPAC name of 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine?
The IUPAC name of 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine (CID 90278080) is 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine.
What is the SMILES notation for 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine?
The canonical SMILES for 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine is Nc1c(N=S)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nc3c(nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1)-c1cccc2cccc-3c12.
What is the InChIKey of 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine?
The InChIKey is PZKKGXLYLLSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6S/c55-49-47(36-27-31-42(32-28-36)59(38-17-5-1-6-18-38)39-19-7-2-8-20-39)53-54(57-51-45-26-14-16-35-15-13-25-44(46(35)45)50(51)56-53)48(52(49)58-61)37-29-33-43(34-30-37)60(40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-34H,55H2.
What are the key properties of 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine?
8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine has a molecular weight of 800.99 g/mol, XLogP of 14.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine is sourced from PubChem (CID 90278080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).