5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C54H32N8S2 — CID 66585332

IUPAC5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C54H32N8S2/c1-5-19-42-36(15-1)48-44(25-23-34-32-13-3-7-21-46(32)63-50(34)48)61(42)53-58-52(31-29-40(38-17-9-11-27-55-38)57-41(30-31)39-18-10-12-28-56-39)59-54(60-53)62-43-20-6-2-16-37(43)49-45(62)26-24-35-33-14-4-8-22-47(33)64-51(35)49/h1-5,7-19,21-30H,6,20H2
InChIKeyOXIHODSGIXBDMC-UHFFFAOYSA-N
MW857.04 g/mol
LogP13.79
Rot. Bonds5

About 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 66585332) has the molecular formula C54H32N8S2 and a molecular weight of 857.04 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID66585332
Molecular FormulaC54H32N8S2
Molecular Weight857.04 g/mol
Exact Mass856.22
IUPAC Name5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C54H32N8S2/c1-5-19-42-36(15-1)48-44(25-23-34-32-13-3-7-21-46(32)63-50(34)48)61(42)53-58-52(31-29-40(38-17-9-11-27-55-38)57-41(30-31)39-18-10-12-28-56-39)59-54(60-53)62-43-20-6-2-16-37(43)49-45(62)26-24-35-33-14-4-8-22-47(33)64-51(35)49/h1-5,7-19,21-30H,6,20H2
InChIKeyOXIHODSGIXBDMC-UHFFFAOYSA-N
XLogP13.79
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 66585332) is 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is C1=Cc2c(n(-c3nc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1.
What is the InChIKey of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is OXIHODSGIXBDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N8S2/c1-5-19-42-36(15-1)48-44(25-23-34-32-13-3-7-21-46(32)63-50(34)48)61(42)53-58-52(31-29-40(38-17-9-11-27-55-38)57-41(30-31)39-18-10-12-28-56-39)59-54(60-53)62-43-20-6-2-16-37(43)49-45(62)26-24-35-33-14-4-8-22-47(33)64-51(35)49/h1-5,7-19,21-30H,6,20H2.
What are the key properties of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 857.04 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-dipyridin-2-yl-4-pyridinyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 66585332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).