5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C45H26N4OS — CID 118154057

IUPAC5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)43-46-44(35-20-11-19-32-30-16-5-8-22-38(30)50-41(32)35)48-45(47-43)49-36-21-7-4-18-34(36)40-37(49)25-24-33-31-17-6-9-23-39(31)51-42(33)40/h1-26H
InChIKeyRRZQRQUZJRCCMF-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118154057) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID118154057
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)43-46-44(35-20-11-19-32-30-16-5-8-22-38(30)50-41(32)35)48-45(47-43)49-36-21-7-4-18-34(36)40-37(49)25-24-33-31-17-6-9-23-39(31)51-42(33)40/h1-26H
InChIKeyRRZQRQUZJRCCMF-UHFFFAOYSA-N
XLogP12.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 118154057) is 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)n3)c2)cc1.
What is the InChIKey of 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is RRZQRQUZJRCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)43-46-44(35-20-11-19-32-30-16-5-8-22-38(30)50-41(32)35)48-45(47-43)49-36-21-7-4-18-34(36)40-37(49)25-24-33-31-17-6-9-23-39(31)51-42(33)40/h1-26H.
What are the key properties of 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118154057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).