1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C60H81N3O6 — CID 23513090

IUPAC1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n1Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2
InChIKeyPKYNGKRCTDKWSY-UHFFFAOYSA-N
MW940.32 g/mol
LogP13.72
Rot. Bonds12

About 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 23513090) has the molecular formula C60H81N3O6 and a molecular weight of 940.32 g/mol. Its IUPAC name is 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID23513090
Molecular FormulaC60H81N3O6
Molecular Weight940.32 g/mol
Exact Mass939.61
IUPAC Name1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n1Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2
InChIKeyPKYNGKRCTDKWSY-UHFFFAOYSA-N
XLogP13.72
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.32
LogP ≤ 513.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 23513090) is 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n(Cc2cc(C3CCCCC3)c(O)c(C3CCCCC3)c2)c(=O)n1Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PKYNGKRCTDKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H81N3O6/c64-55-49(43-19-7-1-8-20-43)31-40(32-50(55)44-21-9-2-10-22-44)37-61-58(67)62(38-41-33-51(45-23-11-3-12-24-45)56(65)52(34-41)46-25-13-4-14-26-46)60(69)63(59(61)68)39-42-35-53(47-27-15-5-16-28-47)57(66)54(36-42)48-29-17-6-18-30-48/h31-36,43-48,64-66H,1-30,37-39H2.
What are the key properties of 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 940.32 g/mol, XLogP of 13.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(3,5-dicyclohexyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23513090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).