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

C58H37N5OS — CID 155356678

IUPAC2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c6sc6ccc(-c8cccc(-c9nc%10ccccc%10n9-c9ccccc9)c8)cc67)c5)n4)c3C2C=C1
InChIInChI=1S/C58H37N5OS/c1-3-15-36(16-4-1)55-60-56(62-57(61-55)46-26-14-30-51-53(46)45-23-7-10-29-50(45)64-51)40-19-12-18-39(34-40)43-24-13-25-44-47-35-38(31-32-52(47)65-54(43)44)37-17-11-20-41(33-37)58-59-48-27-8-9-28-49(48)63(58)42-21-5-2-6-22-42/h1-35,45,50H
InChIKeyIGSDRTIJOJFPPC-UHFFFAOYSA-N
MW852.04 g/mol
LogP14.55
Rot. Bonds7

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

2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155356678) has the molecular formula C58H37N5OS and a molecular weight of 852.04 g/mol. Its IUPAC name is 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
PubChem CID155356678
Molecular FormulaC58H37N5OS
Molecular Weight852.04 g/mol
Exact Mass851.27
IUPAC Name2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESC1=CC2Oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c6sc6ccc(-c8cccc(-c9nc%10ccccc%10n9-c9ccccc9)c8)cc67)c5)n4)c3C2C=C1
InChIInChI=1S/C58H37N5OS/c1-3-15-36(16-4-1)55-60-56(62-57(61-55)46-26-14-30-51-53(46)45-23-7-10-29-50(45)64-51)40-19-12-18-39(34-40)43-24-13-25-44-47-35-38(31-32-52(47)65-54(43)44)37-17-11-20-41(33-37)58-59-48-27-8-9-28-49(48)63(58)42-21-5-2-6-22-42/h1-35,45,50H
InChIKeyIGSDRTIJOJFPPC-UHFFFAOYSA-N
XLogP14.55
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.04
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole (CID 155356678) is 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole is C1=CC2Oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c6sc6ccc(-c8cccc(-c9nc%10ccccc%10n9-c9ccccc9)c8)cc67)c5)n4)c3C2C=C1.
What is the InChIKey of 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is IGSDRTIJOJFPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5OS/c1-3-15-36(16-4-1)55-60-56(62-57(61-55)46-26-14-30-51-53(46)45-23-7-10-29-50(45)64-51)40-19-12-18-39(34-40)43-24-13-25-44-47-35-38(31-32-52(47)65-54(43)44)37-17-11-20-41(33-37)58-59-48-27-8-9-28-49(48)63(58)42-21-5-2-6-22-42/h1-35,45,50H.
What are the key properties of 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole?
2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 852.04 g/mol, XLogP of 14.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3-[4-(5a,9a-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155356678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).