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

C43H25N7S2 — CID 66585213

IUPAC5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3nc(-c4cncnc4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C43H25N7S2/c1-5-13-31-29(11-1)37-33(19-17-27-25-9-3-7-15-35(25)51-39(27)37)49(31)42-46-41(24-21-44-23-45-22-24)47-43(48-42)50-32-14-6-2-12-30(32)38-34(50)20-18-28-26-10-4-8-16-36(26)52-40(28)38/h1-5,7-13,15-23H,6,14H2
InChIKeyWAKSJJJXIGJKMX-UHFFFAOYSA-N
MW703.86 g/mol
LogP11.06
Rot. Bonds3

About 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 66585213) has the molecular formula C43H25N7S2 and a molecular weight of 703.86 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID66585213
Molecular FormulaC43H25N7S2
Molecular Weight703.86 g/mol
Exact Mass703.16
IUPAC Name5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3nc(-c4cncnc4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C43H25N7S2/c1-5-13-31-29(11-1)37-33(19-17-27-25-9-3-7-15-35(25)51-39(27)37)49(31)42-46-41(24-21-44-23-45-22-24)47-43(48-42)50-32-14-6-2-12-30(32)38-34(50)20-18-28-26-10-4-8-16-36(26)52-40(28)38/h1-5,7-13,15-23H,6,14H2
InChIKeyWAKSJJJXIGJKMX-UHFFFAOYSA-N
XLogP11.06
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.86
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-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-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 66585213) is 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-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-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is C1=Cc2c(n(-c3nc(-c4cncnc4)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c3ccc4c5ccccc5sc4c23)CC1.
What is the InChIKey of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is WAKSJJJXIGJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N7S2/c1-5-13-31-29(11-1)37-33(19-17-27-25-9-3-7-15-35(25)51-39(27)37)49(31)42-46-41(24-21-44-23-45-22-24)47-43(48-42)50-32-14-6-2-12-30(32)38-34(50)20-18-28-26-10-4-8-16-36(26)52-40(28)38/h1-5,7-13,15-23H,6,14H2.
What are the key properties of 5-[4-(3,4-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-pyrimidin-5-yl-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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 703.86 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyrimidin-5-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 66585213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).