2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole

C43H25N3S2 — CID 167454279

IUPAC2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2cc3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)sc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)32-25-34-42(40-31-17-7-11-21-39(31)47-41(32)40)48-43(44-34)46-37-20-10-6-16-30(37)33-24-27(22-23-38(33)46)45-35-18-8-4-14-28(35)29-15-5-9-19-36(29)45/h1-25H
InChIKeyGQCKMSSZEICTMY-UHFFFAOYSA-N
MW647.83 g/mol
LogP12.53
Rot. Bonds3

About 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole

2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 167454279) has the molecular formula C43H25N3S2 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID167454279
Molecular FormulaC43H25N3S2
Molecular Weight647.83 g/mol
Exact Mass647.15
IUPAC Name2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2cc3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)sc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)32-25-34-42(40-31-17-7-11-21-39(31)47-41(32)40)48-43(44-34)46-37-20-10-6-16-30(37)33-24-27(22-23-38(33)46)45-35-18-8-4-14-28(35)29-15-5-9-19-36(29)45/h1-25H
InChIKeyGQCKMSSZEICTMY-UHFFFAOYSA-N
XLogP12.53
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 167454380
2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 174338800
2-(3-carbazol-9-ylcarbazol-9-yl)-5-naphthalen-2-yl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453512
2-carbazol-9-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155158863
3-(9-phenylcarbazol-3-yl)-9-(4-phenyldibenzothiophen-1-yl)carbazole
CID 176854301
3-carbazol-9-yl-9-[1-(3-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 176831699
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
20-carbazol-9-yl-24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038228
9-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-3-phenylcarbazole
CID 123499174
9-[4-(4-phenylquinolin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225578
9-dibenzothiophen-2-yl-3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazole
CID 164756625
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 167454279) is 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc(-c2cc3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)sc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is GQCKMSSZEICTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)32-25-34-42(40-31-17-7-11-21-39(31)47-41(32)40)48-43(44-34)46-37-20-10-6-16-30(37)33-24-27(22-23-38(33)46)45-35-18-8-4-14-28(35)29-15-5-9-19-36(29)45/h1-25H.
What are the key properties of 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 647.83 g/mol, XLogP of 12.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167454279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).