2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline

C40H24N2S — CID 155769880

IUPAC2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
SMILESc1ccc(-c2nc3ccc4ccccc4c3nc2-c2cccc(-c3ccc4ccc5c6ccccc6sc5c4c3)c2)cc1
InChIInChI=1S/C40H24N2S/c1-2-10-27(11-3-1)37-38(42-39-31-14-5-4-9-25(31)20-22-35(39)41-37)30-13-8-12-28(23-30)29-18-17-26-19-21-33-32-15-6-7-16-36(32)43-40(33)34(26)24-29/h1-24H
InChIKeyMMNTXLKULGFYTE-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.31
Rot. Bonds3

About 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline

2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline (PubChem CID 155769880) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline.

Molecular Properties

Compound Name2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
PubChem CID155769880
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline
SMILESc1ccc(-c2nc3ccc4ccccc4c3nc2-c2cccc(-c3ccc4ccc5c6ccccc6sc5c4c3)c2)cc1
InChIInChI=1S/C40H24N2S/c1-2-10-27(11-3-1)37-38(42-39-31-14-5-4-9-25(31)20-22-35(39)41-37)30-13-8-12-28(23-30)29-18-17-26-19-21-33-32-15-6-7-16-36(32)43-40(33)34(26)24-29/h1-24H
InChIKeyMMNTXLKULGFYTE-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.31
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

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
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
5-chrysen-3-yl-2,3-diphenylquinoxaline;3-chrysen-3-yl-2-(3-phenylphenyl)benzo[f]quinoxaline;2-chrysen-3-yl-3-(3-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 157359953
3-naphtho[7,6-b][1]benzothiol-7-yl-2-phenylbenzo[f]quinoxaline
CID 155473714
5-dibenzothiophen-4-yl-2,3-diphenylquinoxaline
CID 147004668
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
CID 155473733
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90337097
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 147047042

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline?
The IUPAC name of 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline (CID 155769880) is 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline.
What is the SMILES notation for 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline?
The canonical SMILES for 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline is c1ccc(-c2nc3ccc4ccccc4c3nc2-c2cccc(-c3ccc4ccc5c6ccccc6sc5c4c3)c2)cc1.
What is the InChIKey of 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline?
The InChIKey is MMNTXLKULGFYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-10-27(11-3-1)37-38(42-39-31-14-5-4-9-25(31)20-22-35(39)41-37)30-13-8-12-28(23-30)29-18-17-26-19-21-33-32-15-6-7-16-36(32)43-40(33)34(26)24-29/h1-24H.
What are the key properties of 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline?
2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline has a molecular weight of 564.71 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphtho[1,2-b][1]benzothiol-2-ylphenyl)-3-phenylbenzo[f]quinoxaline is sourced from PubChem (CID 155769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).