1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline

C44H32N2S2 — CID 144588705

IUPAC1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline
SMILESC1=CC2C(C=C1)N(c1cccc(-c3cccc4c3sc3ccccc34)c1)CCN2c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C44H32N2S2/c1-5-23-41-35(15-1)37-19-9-17-33(43(37)47-41)29-11-7-13-31(27-29)45-25-26-46(40-22-4-3-21-39(40)45)32-14-8-12-30(28-32)34-18-10-20-38-36-16-2-6-24-42(36)48-44(34)38/h1-24,27-28,39-40H,25-26H2
InChIKeyJYSQOTCIVMYQCI-UHFFFAOYSA-N
MW652.89 g/mol
LogP11.95
Rot. Bonds4

About 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline

1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline (PubChem CID 144588705) has the molecular formula C44H32N2S2 and a molecular weight of 652.89 g/mol. Its IUPAC name is 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline.

Molecular Properties

Compound Name1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline
PubChem CID144588705
Molecular FormulaC44H32N2S2
Molecular Weight652.89 g/mol
Exact Mass652.20
IUPAC Name1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline
SMILESC1=CC2C(C=C1)N(c1cccc(-c3cccc4c3sc3ccccc34)c1)CCN2c1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C44H32N2S2/c1-5-23-41-35(15-1)37-19-9-17-33(43(37)47-41)29-11-7-13-31(27-29)45-25-26-46(40-22-4-3-21-39(40)45)32-14-8-12-30(28-32)34-18-10-20-38-36-16-2-6-24-42(36)48-44(34)38/h1-24,27-28,39-40H,25-26H2
InChIKeyJYSQOTCIVMYQCI-UHFFFAOYSA-N
XLogP11.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.89
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole
CID 67121574
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]carbazole;9-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]carbazole;9-[3-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158652173
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
9-[3-[6-(3-carbazol-9-ylphenyl)dibenzothiophen-2-yl]phenyl]carbazole
CID 140627731
5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27)-dodecaene
CID 134428168
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]pyrido[3,4-b]indole
CID 70847777
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline?
The IUPAC name of 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline (CID 144588705) is 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline.
What is the SMILES notation for 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline?
The canonical SMILES for 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline is C1=CC2C(C=C1)N(c1cccc(-c3cccc4c3sc3ccccc34)c1)CCN2c1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline?
The InChIKey is JYSQOTCIVMYQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2S2/c1-5-23-41-35(15-1)37-19-9-17-33(43(37)47-41)29-11-7-13-31(27-29)45-25-26-46(40-22-4-3-21-39(40)45)32-14-8-12-30(28-32)34-18-10-20-38-36-16-2-6-24-42(36)48-44(34)38/h1-24,27-28,39-40H,25-26H2.
What are the key properties of 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline?
1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline has a molecular weight of 652.89 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-dibenzothiophen-4-ylphenyl)-2,3,4a,8a-tetrahydroquinoxaline is sourced from PubChem (CID 144588705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).