2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

C66H35N9S3 — CID 130369694

IUPAC2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1
InChIInChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H
InChIKeyUSUUYLIQRDYPPO-UHFFFAOYSA-N
MW1050.27 g/mol
LogP17.79
Rot. Bonds5

About 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole

2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130369694) has the molecular formula C66H35N9S3 and a molecular weight of 1050.27 g/mol. Its IUPAC name is 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID130369694
Molecular FormulaC66H35N9S3
Molecular Weight1050.27 g/mol
Exact Mass1049.22
IUPAC Name2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1
InChIInChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H
InChIKeyUSUUYLIQRDYPPO-UHFFFAOYSA-N
XLogP17.79
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.27
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 130369694) is 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3ccc4c5cc(-c6ccc7c8ccc9c%10cc(-c%11ccc%12c%13ccc%14c%15ccccc%15sc%14c%13n(-c%13ncncn%13)c%12c%11)ccc%10sc9c8n(-c8ncccn8)c7c6)ccc5sc4c32)nc1.
What is the InChIKey of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is USUUYLIQRDYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H35N9S3/c1-3-10-52-40(8-1)44-20-23-48-50-30-36(15-25-56(50)77-63(48)59(44)73(52)58-12-5-6-27-68-58)38-13-17-41-46-21-24-49-51-31-37(16-26-57(51)78-64(49)61(46)74(53(41)32-38)65-69-28-7-29-70-65)39-14-18-42-45-19-22-47-43-9-2-4-11-55(43)76-62(47)60(45)75(54(42)33-39)66-71-34-67-35-72-66/h1-35H.
What are the key properties of 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole?
2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 1050.27 g/mol, XLogP of 17.79, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-pyridin-2-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-12-pyrimidin-2-yl-8-[12-(1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130369694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).