2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline

C50H34N2O2P2S2 — CID 135215065

IUPAC2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c(cc2-c2cccc(P(=O)(c4ccccc4)c4ccccc4)c2)Sc2nc4ccccc4nc2S3)c1
InChIInChI=1S/C50H34N2O2P2S2/c53-55(37-19-5-1-6-20-37,38-21-7-2-8-22-38)41-27-15-17-35(31-41)43-33-47-48(58-50-49(57-47)51-45-29-13-14-30-46(45)52-50)34-44(43)36-18-16-28-42(32-36)56(54,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H
InChIKeyWVUUNIDFEGLERP-UHFFFAOYSA-N
MW820.92 g/mol
LogP10.86
Rot. Bonds8

About 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline

2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline (PubChem CID 135215065) has the molecular formula C50H34N2O2P2S2 and a molecular weight of 820.92 g/mol. Its IUPAC name is 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline.

Molecular Properties

Compound Name2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline
PubChem CID135215065
Molecular FormulaC50H34N2O2P2S2
Molecular Weight820.92 g/mol
Exact Mass820.15
IUPAC Name2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c(cc2-c2cccc(P(=O)(c4ccccc4)c4ccccc4)c2)Sc2nc4ccccc4nc2S3)c1
InChIInChI=1S/C50H34N2O2P2S2/c53-55(37-19-5-1-6-20-37,38-21-7-2-8-22-38)41-27-15-17-35(31-41)43-33-47-48(58-50-49(57-47)51-45-29-13-14-30-46(45)52-50)34-44(43)36-18-16-28-42(32-36)56(54,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H
InChIKeyWVUUNIDFEGLERP-UHFFFAOYSA-N
XLogP10.86
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(3-diphenylphosphorylphenyl)acridine
CID 146204114
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
1-diphenylphosphoryl-3-(3-diphenylphosphorylphenyl)benzene
CID 88865103
6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322
7-(3-diphenylphosphorylphenyl)benzo[c]acridine
CID 146203985
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215061
6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
CID 122665400
2-[4-(3-diphenylphosphorylphenyl)phenyl]-14-phenyl-10-oxa-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 155246906
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
2,6-bis(diphenylphosphoryl)-4-(3-phenylphenyl)pyridine
CID 88535795
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline?
The IUPAC name of 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline (CID 135215065) is 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline.
What is the SMILES notation for 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline?
The canonical SMILES for 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3c(cc2-c2cccc(P(=O)(c4ccccc4)c4ccccc4)c2)Sc2nc4ccccc4nc2S3)c1.
What is the InChIKey of 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline?
The InChIKey is WVUUNIDFEGLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O2P2S2/c53-55(37-19-5-1-6-20-37,38-21-7-2-8-22-38)41-27-15-17-35(31-41)43-33-47-48(58-50-49(57-47)51-45-29-13-14-30-46(45)52-50)34-44(43)36-18-16-28-42(32-36)56(54,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H.
What are the key properties of 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline?
2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline has a molecular weight of 820.92 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-diphenylphosphorylphenyl)-[1,4]benzodithiino[2,3-b]quinoxaline is sourced from PubChem (CID 135215065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).