10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine

C62H58N4S — CID 146513570

IUPAC10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine
SMILESCc1cc(N2c3ccccc3C(c3ccccc3)(c3cccc4c3sc3ccccc34)c3ccccc32)cc(C)c1-c1nc(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C62H58N4S/c1-37-23-46(24-38(2)55(37)57-63-58(60-31-39-25-40(32-60)27-41(26-39)33-60)65-59(64-57)61-34-42-28-43(35-61)30-44(29-42)36-61)66-52-20-9-7-17-49(52)62(45-13-4-3-5-14-45,50-18-8-10-21-53(50)66)51-19-12-16-48-47-15-6-11-22-54(47)67-56(48)51/h3-24,39-44H,25-36H2,1-2H3
InChIKeyRZZXTMUFBRVSLF-UHFFFAOYSA-N
MW891.24 g/mol
LogP15.62
Rot. Bonds6

About 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine

10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine (PubChem CID 146513570) has the molecular formula C62H58N4S and a molecular weight of 891.24 g/mol. Its IUPAC name is 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine.

Molecular Properties

Compound Name10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine
PubChem CID146513570
Molecular FormulaC62H58N4S
Molecular Weight891.24 g/mol
Exact Mass890.44
IUPAC Name10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine
SMILESCc1cc(N2c3ccccc3C(c3ccccc3)(c3cccc4c3sc3ccccc34)c3ccccc32)cc(C)c1-c1nc(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C62H58N4S/c1-37-23-46(24-38(2)55(37)57-63-58(60-31-39-25-40(32-60)27-41(26-39)33-60)65-59(64-57)61-34-42-28-43(35-61)30-44(29-42)36-61)66-52-20-9-7-17-49(52)62(45-13-4-3-5-14-45,50-18-8-10-21-53(50)66)51-19-12-16-48-47-15-6-11-22-54(47)67-56(48)51/h3-24,39-44H,25-36H2,1-2H3
InChIKeyRZZXTMUFBRVSLF-UHFFFAOYSA-N
XLogP15.62
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.24
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine?
The IUPAC name of 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine (CID 146513570) is 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine.
What is the SMILES notation for 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine?
The canonical SMILES for 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine is Cc1cc(N2c3ccccc3C(c3ccccc3)(c3cccc4c3sc3ccccc34)c3ccccc32)cc(C)c1-c1nc(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine?
The InChIKey is RZZXTMUFBRVSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N4S/c1-37-23-46(24-38(2)55(37)57-63-58(60-31-39-25-40(32-60)27-41(26-39)33-60)65-59(64-57)61-34-42-28-43(35-61)30-44(29-42)36-61)66-52-20-9-7-17-49(52)62(45-13-4-3-5-14-45,50-18-8-10-21-53(50)66)51-19-12-16-48-47-15-6-11-22-54(47)67-56(48)51/h3-24,39-44H,25-36H2,1-2H3.
What are the key properties of 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine?
10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine has a molecular weight of 891.24 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]-3,5-dimethylphenyl]-9-dibenzothiophen-4-yl-9-phenylacridine is sourced from PubChem (CID 146513570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).