11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole

C45H26N4OS — CID 118154224

IUPAC11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(34-17-10-16-33-32-15-6-9-20-41(32)51-42(33)34)48-45(47-43)49-37-18-7-4-13-30(37)35-26-40-36(25-38(35)49)31-14-5-8-19-39(31)50-40/h1-26H
InChIKeyYWSPYSKMTDZQQR-UHFFFAOYSA-N
MW670.80 g/mol
LogP12.24
Rot. Bonds4

About 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole

11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 118154224) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
PubChem CID118154224
Molecular FormulaC45H26N4OS
Molecular Weight670.80 g/mol
Exact Mass670.18
IUPAC Name11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1
InChIInChI=1S/C45H26N4OS/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)43-46-44(34-17-10-16-33-32-15-6-9-20-41(32)51-42(33)34)48-45(47-43)49-37-18-7-4-13-30(37)35-26-40-36(25-38(35)49)31-14-5-8-19-39(31)50-40/h1-26H
InChIKeyYWSPYSKMTDZQQR-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 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole (CID 118154224) is 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc45)nc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)n3)cc2)cc1.
What is the InChIKey of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is YWSPYSKMTDZQQR-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(34-17-10-16-33-32-15-6-9-20-41(32)51-42(33)34)48-45(47-43)49-37-18-7-4-13-30(37)35-26-40-36(25-38(35)49)31-14-5-8-19-39(31)50-40/h1-26H.
What are the key properties of 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole?
11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]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 11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 118154224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).