12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole

C45H25FN6S — CID 146555075

IUPAC12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESFc1c2c(cc3c1c1ccccc1n3-c1nc3ccccc3nc1-c1nc(-c3ccccc3)nc(-c3cccc4ccccc34)n1)sc1ccccc12
InChIInChI=1S/C45H25FN6S/c46-40-38-30-18-6-10-23-34(30)52(35(38)25-37-39(40)31-19-7-11-24-36(31)53-37)45-41(47-32-21-8-9-22-33(32)48-45)44-50-42(27-14-2-1-3-15-27)49-43(51-44)29-20-12-16-26-13-4-5-17-28(26)29/h1-25H
InChIKeyVLIQKHZVABGPMX-UHFFFAOYSA-N
MW700.80 g/mol
LogP11.57
Rot. Bonds4

About 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole

12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 146555075) has the molecular formula C45H25FN6S and a molecular weight of 700.80 g/mol. Its IUPAC name is 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID146555075
Molecular FormulaC45H25FN6S
Molecular Weight700.80 g/mol
Exact Mass700.18
IUPAC Name12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESFc1c2c(cc3c1c1ccccc1n3-c1nc3ccccc3nc1-c1nc(-c3ccccc3)nc(-c3cccc4ccccc34)n1)sc1ccccc12
InChIInChI=1S/C45H25FN6S/c46-40-38-30-18-6-10-23-34(30)52(35(38)25-37-39(40)31-19-7-11-24-36(31)53-37)45-41(47-32-21-8-9-22-33(32)48-45)44-50-42(27-14-2-1-3-15-27)49-43(51-44)29-20-12-16-26-13-4-5-17-28(26)29/h1-25H
InChIKeyVLIQKHZVABGPMX-UHFFFAOYSA-N
XLogP11.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole (CID 146555075) is 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole is Fc1c2c(cc3c1c1ccccc1n3-c1nc3ccccc3nc1-c1nc(-c3ccccc3)nc(-c3cccc4ccccc34)n1)sc1ccccc12.
What is the InChIKey of 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is VLIQKHZVABGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25FN6S/c46-40-38-30-18-6-10-23-34(30)52(35(38)25-37-39(40)31-19-7-11-24-36(31)53-37)45-41(47-32-21-8-9-22-33(32)48-45)44-50-42(27-14-2-1-3-15-27)49-43(51-44)29-20-12-16-26-13-4-5-17-28(26)29/h1-25H.
What are the key properties of 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole?
12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 700.80 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-7-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)quinoxalin-2-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 146555075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).