9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole

C45H29FN4OS — CID 146664308

IUPAC9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
SMILESC/C=C(/c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1c(CF)sc2cc3oc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc12
InChIInChI=1S/C45H29FN4OS/c1-2-30(45-48-43(27-13-5-3-6-14-27)47-44(49-45)28-15-7-4-8-16-28)42-35-24-34-33-22-21-29(23-38(33)51-39(34)25-40(35)52-41(42)26-46)50-36-19-11-9-17-31(36)32-18-10-12-20-37(32)50/h2-25H,26H2,1H3/b30-2+
InChIKeyOYNUXXWXCQXEOA-YAGDNXMUSA-N
MW692.82 g/mol
LogP12.34
Rot. Bonds6

About 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole

9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole (PubChem CID 146664308) has the molecular formula C45H29FN4OS and a molecular weight of 692.82 g/mol. Its IUPAC name is 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole.

Molecular Properties

Compound Name9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
PubChem CID146664308
Molecular FormulaC45H29FN4OS
Molecular Weight692.82 g/mol
Exact Mass692.20
IUPAC Name9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
SMILESC/C=C(/c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1c(CF)sc2cc3oc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc12
InChIInChI=1S/C45H29FN4OS/c1-2-30(45-48-43(27-13-5-3-6-14-27)47-44(49-45)28-15-7-4-8-16-28)42-35-24-34-33-22-21-29(23-38(33)51-39(34)25-40(35)52-41(42)26-46)50-36-19-11-9-17-31(36)32-18-10-12-20-37(32)50/h2-25H,26H2,1H3/b30-2+
InChIKeyOYNUXXWXCQXEOA-YAGDNXMUSA-N
XLogP12.34
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole?
The IUPAC name of 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole (CID 146664308) is 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole.
What is the SMILES notation for 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole?
The canonical SMILES for 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole is C/C=C(/c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1c(CF)sc2cc3oc4cc(-n5c6ccccc6c6ccccc65)ccc4c3cc12.
What is the InChIKey of 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole?
The InChIKey is OYNUXXWXCQXEOA-YAGDNXMUSA-N. The full InChI is InChI=1S/C45H29FN4OS/c1-2-30(45-48-43(27-13-5-3-6-14-27)47-44(49-45)28-15-7-4-8-16-28)42-35-24-34-33-22-21-29(23-38(33)51-39(34)25-40(35)52-41(42)26-46)50-36-19-11-9-17-31(36)32-18-10-12-20-37(32)50/h2-25H,26H2,1H3/b30-2+.
What are the key properties of 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole?
9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole has a molecular weight of 692.82 g/mol, XLogP of 12.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole is sourced from PubChem (CID 146664308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).