2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine

C60H44N4OS — CID 169054811

IUPAC2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccncc3)cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C60H44N4OS/c1-2-9-39(10-3-1)42-28-43(41-21-23-61-24-22-41)30-45(29-42)57-62-58(50-14-8-13-49-48-12-5-7-16-54(48)66-56(49)50)64-59(63-57)52-32-44(31-51-47-11-4-6-15-53(47)65-55(51)52)40-17-19-46(20-18-40)60-33-36-25-37(34-60)27-38(26-36)35-60/h1-24,28-32,36-38H,25-27,33-35H2
InChIKeyVDPRPIFLELBBRN-UHFFFAOYSA-N
MW869.11 g/mol
LogP16.00
Rot. Bonds7

About 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine

2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine (PubChem CID 169054811) has the molecular formula C60H44N4OS and a molecular weight of 869.11 g/mol. Its IUPAC name is 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
PubChem CID169054811
Molecular FormulaC60H44N4OS
Molecular Weight869.11 g/mol
Exact Mass868.32
IUPAC Name2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccncc3)cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1
InChIInChI=1S/C60H44N4OS/c1-2-9-39(10-3-1)42-28-43(41-21-23-61-24-22-41)30-45(29-42)57-62-58(50-14-8-13-49-48-12-5-7-16-54(48)66-56(49)50)64-59(63-57)52-32-44(31-51-47-11-4-6-15-53(47)65-55(51)52)40-17-19-46(20-18-40)60-33-36-25-37(34-60)27-38(26-36)35-60/h1-24,28-32,36-38H,25-27,33-35H2
InChIKeyVDPRPIFLELBBRN-UHFFFAOYSA-N
XLogP16.00
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(1-adamantyl)phenyl]-5-pyridin-4-ylphenyl]-4-dibenzofuran-4-yl-6-(2,8-diphenyldibenzofuran-4-yl)-1,3,5-triazine
CID 169054639
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 169054853
2-[4-(1-adamantyl)naphthalen-1-yl]-4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 169054715
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
9-[4-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 169055124
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-dibenzothiophen-4-yl-4-(6,8-diphenyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 153355157
2-dibenzofuran-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170362985
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163842372
2-phenyl-4-[6-(2-phenyldibenzofuran-4-yl)dibenzothiophen-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 170201278
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 169054790

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine (CID 169054811) is 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine is c1ccc(-c2cc(-c3ccncc3)cc(-c3nc(-c4cc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc5c4oc4ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)c2)cc1.
What is the InChIKey of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine?
The InChIKey is VDPRPIFLELBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4OS/c1-2-9-39(10-3-1)42-28-43(41-21-23-61-24-22-41)30-45(29-42)57-62-58(50-14-8-13-49-48-12-5-7-16-54(48)66-56(49)50)64-59(63-57)52-32-44(31-51-47-11-4-6-15-53(47)65-55(51)52)40-17-19-46(20-18-40)60-33-36-25-37(34-60)27-38(26-36)35-60/h1-24,28-32,36-38H,25-27,33-35H2.
What are the key properties of 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine?
2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine has a molecular weight of 869.11 g/mol, XLogP of 16.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-adamantyl)phenyl]dibenzofuran-4-yl]-4-dibenzothiophen-4-yl-6-(3-phenyl-5-pyridin-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169054811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).