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

C45H26N4OS — CID 118154225

IUPAC5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(35-17-10-16-33-31-14-6-9-20-39(31)51-42(33)35)48-45(47-43)49-36-18-7-4-15-34(36)40-37(49)26-25-32-30-13-5-8-19-38(30)50-41(32)40/h1-26H
InChIKeyMHDKBCSIVWDYSH-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

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

5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 118154225) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
PubChem CID118154225
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(35-17-10-16-33-31-14-6-9-20-39(31)51-42(33)35)48-45(47-43)49-36-18-7-4-15-34(36)40-37(49)26-25-32-30-13-5-8-19-38(30)50-41(32)40/h1-26H
InChIKeyMHDKBCSIVWDYSH-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-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 118154225) is 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)n3)cc2)cc1.
What is the InChIKey of 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is MHDKBCSIVWDYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(35-17-10-16-33-31-14-6-9-20-39(31)51-42(33)35)48-45(47-43)49-36-18-7-4-15-34(36)40-37(49)26-25-32-30-13-5-8-19-38(30)50-41(32)40/h1-26H.
What are the key properties of 5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole?
5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[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-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118154225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).