12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole

C37H20N2OS2 — CID 167454380

IUPAC12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)sc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C37H20N2OS2/c1-2-10-21(11-3-1)27-20-28-36(32-26-14-6-9-17-31(26)41-35(27)32)42-37(38-28)39-29-15-7-4-12-22(29)24-18-19-25-23-13-5-8-16-30(23)40-34(25)33(24)39/h1-20H
InChIKeyOPFLFASXNXEXSV-UHFFFAOYSA-N
MW572.71 g/mol
LogP11.33
Rot. Bonds2

About 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole

12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 167454380) has the molecular formula C37H20N2OS2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID167454380
Molecular FormulaC37H20N2OS2
Molecular Weight572.71 g/mol
Exact Mass572.10
IUPAC Name12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2cc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)sc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C37H20N2OS2/c1-2-10-21(11-3-1)27-20-28-36(32-26-14-6-9-17-31(26)41-35(27)32)42-37(38-28)39-29-15-7-4-12-22(29)24-18-19-25-23-13-5-8-16-30(23)40-34(25)33(24)39/h1-20H
InChIKeyOPFLFASXNXEXSV-UHFFFAOYSA-N
XLogP11.33
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166953083
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
CID 170348325
12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130333532
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzofuro[2,3-a]carbazole;5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[3,2-c]carbazole;12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-11-phenylindolo[2,3-a]carbazole
CID 160894283
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-[1]benzofuro[2,3-a]carbazole
CID 90085608
12-(4-phenyldibenzofuran-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 171612107
12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167453883
12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 157438203
5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167454338
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 118405592
26-(4-phenylquinazolin-2-yl)-4,15-dithia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;26-(4-phenylquinazolin-2-yl)-4-oxa-15-thia-26-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 165057098
12-(5-phenylnaphthalen-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 118502601

Frequently Asked Questions

What is the IUPAC name of 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 167454380) is 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2cc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)sc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is OPFLFASXNXEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2OS2/c1-2-10-21(11-3-1)27-20-28-36(32-26-14-6-9-17-31(26)41-35(27)32)42-37(38-28)39-29-15-7-4-12-22(29)24-18-19-25-23-13-5-8-16-30(23)40-34(25)33(24)39/h1-20H.
What are the key properties of 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole?
12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 572.71 g/mol, XLogP of 11.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 167454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).