2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole

C52H33N5OS — CID 155356901

IUPAC2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Oc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc56)n4)cc3C2C=C1
InChIInChI=1S/C52H33N5OS/c1-3-12-33(13-4-1)49-54-50(36-26-28-46-41(31-36)38-16-7-10-21-45(38)58-46)56-51(55-49)40-18-11-17-39-42-30-35(27-29-47(42)59-48(39)40)32-22-24-34(25-23-32)52-53-43-19-8-9-20-44(43)57(52)37-14-5-2-6-15-37/h1-31,38,45H
InChIKeyMLCDGYYDTOXWSH-UHFFFAOYSA-N
MW775.94 g/mol
LogP12.88
Rot. Bonds6

About 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155356901) has the molecular formula C52H33N5OS and a molecular weight of 775.94 g/mol. Its IUPAC name is 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
PubChem CID155356901
Molecular FormulaC52H33N5OS
Molecular Weight775.94 g/mol
Exact Mass775.24
IUPAC Name2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Oc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc56)n4)cc3C2C=C1
InChIInChI=1S/C52H33N5OS/c1-3-12-33(13-4-1)49-54-50(36-26-28-46-41(31-36)38-16-7-10-21-45(38)58-46)56-51(55-49)40-18-11-17-39-42-30-35(27-29-47(42)59-48(39)40)32-22-24-34(25-23-32)52-53-43-19-8-9-20-44(43)57(52)37-14-5-2-6-15-37/h1-31,38,45H
InChIKeyMLCDGYYDTOXWSH-UHFFFAOYSA-N
XLogP12.88
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole (CID 155356901) is 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole is C1=CC2Oc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)cc56)n4)cc3C2C=C1.
What is the InChIKey of 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is MLCDGYYDTOXWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5OS/c1-3-12-33(13-4-1)49-54-50(36-26-28-46-41(31-36)38-16-7-10-21-45(38)58-46)56-51(55-49)40-18-11-17-39-42-30-35(27-29-47(42)59-48(39)40)32-22-24-34(25-23-32)52-53-43-19-8-9-20-44(43)57(52)37-14-5-2-6-15-37/h1-31,38,45H.
What are the key properties of 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 775.94 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(5a,9a-dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155356901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).