2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one

C49H30N2OS — CID 167425338

IUPAC2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
SMILESO=c1c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2sc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C49H30N2OS/c52-49-41-29-33(31-19-23-45-39(27-31)37-15-7-9-17-43(37)50(45)35-11-3-1-4-12-35)21-25-47(41)53-48-26-22-34(30-42(48)49)32-20-24-46-40(28-32)38-16-8-10-18-44(38)51(46)36-13-5-2-6-14-36/h1-30H
InChIKeyFWPOSXCYIKFONE-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.94
Rot. Bonds4

About 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one

2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one (PubChem CID 167425338) has the molecular formula C49H30N2OS and a molecular weight of 694.86 g/mol. Its IUPAC name is 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
PubChem CID167425338
Molecular FormulaC49H30N2OS
Molecular Weight694.86 g/mol
Exact Mass694.21
IUPAC Name2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one
SMILESO=c1c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2sc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C49H30N2OS/c52-49-41-29-33(31-19-23-45-39(27-31)37-15-7-9-17-43(37)50(45)35-11-3-1-4-12-35)21-25-47(41)53-48-26-22-34(30-42(48)49)32-20-24-46-40(28-32)38-16-8-10-18-44(38)51(46)36-13-5-2-6-14-36/h1-30H
InChIKeyFWPOSXCYIKFONE-UHFFFAOYSA-N
XLogP12.94
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-(8-carbazol-9-yldibenzothiophen-2-yl)-9-phenylcarbazole;ethane;methanethiol
CID 144644614
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The IUPAC name of 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one (CID 167425338) is 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one.
What is the SMILES notation for 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The canonical SMILES for 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one is O=c1c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2sc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.
What is the InChIKey of 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one?
The InChIKey is FWPOSXCYIKFONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS/c52-49-41-29-33(31-19-23-45-39(27-31)37-15-7-9-17-43(37)50(45)35-11-3-1-4-12-35)21-25-47(41)53-48-26-22-34(30-42(48)49)32-20-24-46-40(28-32)38-16-8-10-18-44(38)51(46)36-13-5-2-6-14-36/h1-30H.
What are the key properties of 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one?
2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one has a molecular weight of 694.86 g/mol, XLogP of 12.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(9-phenylcarbazol-3-yl)thioxanthen-9-one is sourced from PubChem (CID 167425338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).