3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline

C34H20N2S — CID 155473714

IUPAC3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline
SMILESc1ccc(-c2nc3c(ccc4ccccc43)nc2-c2cccc3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C34H20N2S/c1-2-10-22(11-3-1)32-34(35-29-18-17-21-9-4-5-13-24(21)33(29)36-32)26-15-8-12-23-19-28-25-14-6-7-16-30(25)37-31(28)20-27(23)26/h1-20H
InChIKeyBSZQFUZBSCBITN-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.64
Rot. Bonds2

About 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline

3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline (PubChem CID 155473714) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline.

Molecular Properties

Compound Name3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline
PubChem CID155473714
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline
SMILESc1ccc(-c2nc3c(ccc4ccccc43)nc2-c2cccc3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C34H20N2S/c1-2-10-22(11-3-1)32-34(35-29-18-17-21-9-4-5-13-24(21)33(29)36-32)26-15-8-12-23-19-28-25-14-6-7-16-30(25)37-31(28)20-27(23)26/h1-20H
InChIKeyBSZQFUZBSCBITN-UHFFFAOYSA-N
XLogP9.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)-3-phenylbenzo[f]quinoxaline
CID 156512713
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
CID 155769880
2-dibenzofuran-1-yl-3-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)quinoxaline;2-naphthalen-2-yl-3-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)quinoxaline;2-(4-naphtho[1,2-b][1]benzofuran-1-ylphenyl)-3-phenylbenzo[f]quinoxaline;2-(3-naphtho[7,6-b][1]benzofuran-7-ylphenyl)-3-phenylquinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-(3-naphtho[7,6-b][1]benzothiol-7-ylphenyl)-3-phenylquinoxaline
CID 158311838
3-naphtho[2,3-b][1]benzofuran-9-yl-2-phenylbenzo[f]quinoxaline;2-naphtho[2,3-b][1]benzofuran-9-yl-3-phenylquinoxaline;2-naphtho[2,3-b][1]benzothiol-9-yl-3-phenylbenzo[f]quinoxaline
CID 162229273
3-phenyl-2-(22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)benzo[f]quinoxaline
CID 164721432
2-naphtho[6,7-b][1]benzothiol-10-yl-4-phenylquinazoline
CID 155473706
5-dibenzothiophen-4-yl-2,3-diphenylquinoxaline
CID 147004668
3-phenyl-2-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)benzo[f]quinoxaline
CID 163531689
5-(4-dibenzothiophen-4-ylphenyl)-3-naphthalen-2-yl-2-phenylquinoxaline
CID 171724764
6-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;5-(4-dibenzothiophen-2-ylphenyl)-2,3-diphenylquinoxaline
CID 164997910
5-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-2,3-diphenylquinoxaline
CID 164998499
14-(3-phenanthren-9-ylphenyl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129122800

Frequently Asked Questions

What is the IUPAC name of 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline?
The IUPAC name of 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline (CID 155473714) is 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline.
What is the SMILES notation for 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline?
The canonical SMILES for 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline is c1ccc(-c2nc3c(ccc4ccccc43)nc2-c2cccc3cc4c(cc23)sc2ccccc24)cc1.
What is the InChIKey of 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline?
The InChIKey is BSZQFUZBSCBITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-10-22(11-3-1)32-34(35-29-18-17-21-9-4-5-13-24(21)33(29)36-32)26-15-8-12-23-19-28-25-14-6-7-16-30(25)37-31(28)20-27(23)26/h1-20H.
What are the key properties of 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline?
3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline has a molecular weight of 488.62 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline is sourced from PubChem (CID 155473714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).